6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride

C65H48B2BrCl4N17O4 — CID 159810848

IUPAC6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(Cl)nc2)nc1.N#Cc1ccc(B(O)O)cc1.N#Cc1ccc(Br)nc1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)cn2)cc1
InChIInChI=1S/C18H16N6.C18H10N4.C11H6ClN3.C7H6BNO2.C6H3BrN2.C5H5BClNO2.2ClH/c19-17(20)12-3-1-11(2-4-12)15-7-5-13(9-23-15)16-8-6-14(10-24-16)18(21)22;1-20-16-6-3-14(4-7-16)17-9-5-15(12-22-17)18-8-2-13(10-19)11-21-18;12-11-4-2-9(7-15-11)10-3-1-8(5-13)6-14-10;9-5-6-1-3-7(4-2-6)8(10)11;7-6-2-1-5(3-8)4-9-6;7-5-2-1-4(3-8-5)6(9)10;;/h1-10H,(H3,19,20)(H3,21,22);2-9,11-12H;1-4,6-7H;1-4,10-11H;1-2,4H;1-3,9-10H;2*1H
InChIKeyHCBOHEFZGJQTJJ-UHFFFAOYSA-N
MW1374.55 g/mol
LogP10.49
Rot. Bonds9

About 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride

6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride (PubChem CID 159810848) has the molecular formula C65H48B2BrCl4N17O4 and a molecular weight of 1374.55 g/mol. Its IUPAC name is 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride
PubChem CID159810848
Molecular FormulaC65H48B2BrCl4N17O4
Molecular Weight1374.55 g/mol
Exact Mass1371.22
IUPAC Name6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(Cl)nc2)nc1.N#Cc1ccc(B(O)O)cc1.N#Cc1ccc(Br)nc1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)cn2)cc1
InChIInChI=1S/C18H16N6.C18H10N4.C11H6ClN3.C7H6BNO2.C6H3BrN2.C5H5BClNO2.2ClH/c19-17(20)12-3-1-11(2-4-12)15-7-5-13(9-23-15)16-8-6-14(10-24-16)18(21)22;1-20-16-6-3-14(4-7-16)17-9-5-15(12-22-17)18-8-2-13(10-19)11-21-18;12-11-4-2-9(7-15-11)10-3-1-8(5-13)6-14-10;9-5-6-1-3-7(4-2-6)8(10)11;7-6-2-1-5(3-8)4-9-6;7-5-2-1-4(3-8-5)6(9)10;;/h1-10H,(H3,19,20)(H3,21,22);2-9,11-12H;1-4,6-7H;1-4,10-11H;1-2,4H;1-3,9-10H;2*1H
InChIKeyHCBOHEFZGJQTJJ-UHFFFAOYSA-N
XLogP10.49
TPSA383.30 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001374.55
LogP ≤ 510.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride with MolForge

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Related Compounds

1-[6-[4-[5-(1-Aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 159083496
2-Chloropyridine-4-carbonitrile;pyridin-3-ylboronic acid;2-pyridin-3-ylpyridine-4-carbonitrile;(2-pyridin-3-yl-4-pyridinyl)methanamine
CID 160070945
6-Bromopyridine-3-carbonitrile;(6-bromo-3-pyridinyl)boronic acid;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 160272675
(4-Bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride
CID 160753269
(4-Bromophenyl)boronic acid;6-(4-bromophenyl)pyridine-3-carbonitrile;6-bromopyridine-3-carbonitrile;6-[4-(4-carbamimidoylphenyl)phenyl]pyridine-3-carboximidamide;(4-isocyanophenyl)-methylborinic acid;6-[4-(4-isocyanophenyl)phenyl]pyridine-3-carbonitrile
CID 161082778
(4-Bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)-methylborinic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile
CID 161669824
5-[6-(4-Carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile
CID 169424432
5-Bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile
CID 169425869
5-bromopyridine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyridine-2-carbonitrile;(4-cyanophenyl)boronic acid;N'-hydroxy-5-[6-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-pyridinyl]pyridine-2-carboximidamide;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-2-carbonitrile;N'-methoxy-5-[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]pyridine-2-carboximidamide;dihydrochloride
CID 172932393
5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-hydroxypyridine-2-carboximidamide;5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-methoxypyridine-2-carboximidamide;5-bromopyridine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyridine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-2-carbonitrile
CID 172951825

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride?
The IUPAC name of 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride (CID 159810848) is 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride.
What is the SMILES notation for 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride?
The canonical SMILES for 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(-c2ccc(Cl)nc2)nc1.N#Cc1ccc(B(O)O)cc1.N#Cc1ccc(Br)nc1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)cn2)cc1.
What is the InChIKey of 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride?
The InChIKey is HCBOHEFZGJQTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C18H10N4.C11H6ClN3.C7H6BNO2.C6H3BrN2.C5H5BClNO2.2ClH/c19-17(20)12-3-1-11(2-4-12)15-7-5-13(9-23-15)16-8-6-14(10-24-16)18(21)22;1-20-16-6-3-14(4-7-16)17-9-5-15(12-22-17)18-8-2-13(10-19)11-21-18;12-11-4-2-9(7-15-11)10-3-1-8(5-13)6-14-10;9-5-6-1-3-7(4-2-6)8(10)11;7-6-2-1-5(3-8)4-9-6;7-5-2-1-4(3-8-5)6(9)10;;/h1-10H,(H3,19,20)(H3,21,22);2-9,11-12H;1-4,6-7H;1-4,10-11H;1-2,4H;1-3,9-10H;2*1H.
What are the key properties of 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride?
6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride has a molecular weight of 1374.55 g/mol, XLogP of 10.49, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride is sourced from PubChem (CID 159810848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).