1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole

C33H24Br3N7 — CID 157300120

IUPAC1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole
SMILESBrc1ccc2c(c1)CN=C2.N#CC1(c2cccc(-n3ncc4ccc(Br)cc43)n2)CC1.[C-]#[N+]C1(c2cccc(Br)n2)CC1
InChIInChI=1S/C16H11BrN4.C9H7BrN2.C8H6BrN/c17-12-5-4-11-9-19-21(13(11)8-12)15-3-1-2-14(20-15)16(10-18)6-7-16;1-11-9(5-6-9)7-3-2-4-8(10)12-7;9-8-2-1-6-4-10-5-7(6)3-8/h1-5,8-9H,6-7H2;2-4H,5-6H2;1-4H,5H2
InChIKeyBBULAWFPBPDKKL-UHFFFAOYSA-N
MW758.32 g/mol
LogP8.87
Rot. Bonds3

About 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole

1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole (PubChem CID 157300120) has the molecular formula C33H24Br3N7 and a molecular weight of 758.32 g/mol. Its IUPAC name is 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole.

Molecular Properties

Compound Name1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole
PubChem CID157300120
Molecular FormulaC33H24Br3N7
Molecular Weight758.32 g/mol
Exact Mass754.96
IUPAC Name1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole
SMILESBrc1ccc2c(c1)CN=C2.N#CC1(c2cccc(-n3ncc4ccc(Br)cc43)n2)CC1.[C-]#[N+]C1(c2cccc(Br)n2)CC1
InChIInChI=1S/C16H11BrN4.C9H7BrN2.C8H6BrN/c17-12-5-4-11-9-19-21(13(11)8-12)15-3-1-2-14(20-15)16(10-18)6-7-16;1-11-9(5-6-9)7-3-2-4-8(10)12-7;9-8-2-1-6-4-10-5-7(6)3-8/h1-5,8-9H,6-7H2;2-4H,5-6H2;1-4H,5H2
InChIKeyBBULAWFPBPDKKL-UHFFFAOYSA-N
XLogP8.87
TPSA84.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.32
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1H-isoindole;6-bromo-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;2-chloro-6-(trifluoromethyl)pyridine
CID 157525699
2-[6-(6-Bromoindazol-1-yl)-2-pyridinyl]acetonitrile
CID 118663818
6-Bromo-2-(6-methyl-2-pyridinyl)-2H-indazole-4-carbonitrile
CID 118664308
6-Bromo-1-(6-methyl-2-pyridinyl)-1H-indazole-4-carbonitrile
CID 118664334
1-[6-(6-Bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile
CID 130248821
6-Bromo-1-[6-(isocyanomethyl)-2-pyridinyl]indazole
CID 140798390
6-bromo-1H-isoindole;6-bromo-1-(4-methyl-2-pyridinyl)indazole;2-chloro-4-methylpyridine
CID 157354685
6-bromo-1H-isoindole;6-bromo-1-(4-methylpyrimidin-2-yl)indazole;2-chloro-4-methylpyrimidine
CID 157420110
6-bromo-1-(6-ethylpyrazin-2-yl)indazole;6-bromo-1H-isoindole;2-chloro-6-ethylpyrazine
CID 157677383
6-(6-bromoindazol-1-yl)pyridine-2-carbonitrile;2-bromo-6-isocyanopyridine;6-bromo-1H-isoindole
CID 157914889
6-bromo-5-methyl-1H-isoindole;6-bromo-5-methyl-1-(6-methyl-2-pyridinyl)indazole;2-fluoro-6-methylpyridine
CID 158843850
6-bromo-1H-isoindole;6-bromo-1-(6-methyl-2-pyridinyl)indazole;2-chloro-6-methylpyridine
CID 158885811

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole?
The IUPAC name of 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole (CID 157300120) is 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole.
What is the SMILES notation for 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole?
The canonical SMILES for 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole is Brc1ccc2c(c1)CN=C2.N#CC1(c2cccc(-n3ncc4ccc(Br)cc43)n2)CC1.[C-]#[N+]C1(c2cccc(Br)n2)CC1.
What is the InChIKey of 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole?
The InChIKey is BBULAWFPBPDKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4.C9H7BrN2.C8H6BrN/c17-12-5-4-11-9-19-21(13(11)8-12)15-3-1-2-14(20-15)16(10-18)6-7-16;1-11-9(5-6-9)7-3-2-4-8(10)12-7;9-8-2-1-6-4-10-5-7(6)3-8/h1-5,8-9H,6-7H2;2-4H,5-6H2;1-4H,5H2.
What are the key properties of 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole?
1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole has a molecular weight of 758.32 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-bromoindazol-1-yl)-2-pyridinyl]cyclopropane-1-carbonitrile;2-bromo-6-(1-isocyanocyclopropyl)pyridine;6-bromo-1H-isoindole is sourced from PubChem (CID 157300120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).