6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile

C27H18Br2ClN7O4 — CID 157405294

IUPAC6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H14BrN5O2.C9H4BrClN2O2/c1-18(2,10-20)16-6-4-12(8-22-16)23-17-13-7-11(19)3-5-14(13)21-9-15(17)24(25)26;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h3-9H,1-2H3,(H,21,23);1-4H
InChIKeyBNQMSLXAXTXJNZ-UHFFFAOYSA-N
MW699.75 g/mol
LogP8.40
Rot. Bonds5

About 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile

6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 157405294) has the molecular formula C27H18Br2ClN7O4 and a molecular weight of 699.75 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID157405294
Molecular FormulaC27H18Br2ClN7O4
Molecular Weight699.75 g/mol
Exact Mass696.95
IUPAC Name6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
InChIInChI=1S/C18H14BrN5O2.C9H4BrClN2O2/c1-18(2,10-20)16-6-4-12(8-22-16)23-17-13-7-11(19)3-5-14(13)21-9-15(17)24(25)26;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h3-9H,1-2H3,(H,21,23);1-4H
InChIKeyBNQMSLXAXTXJNZ-UHFFFAOYSA-N
XLogP8.40
TPSA160.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-((6-Bromo-3-nitroquinolin-4-yl)amino)phenyl)-2-methylpropanenitrile
CID 42609567
(6-Bromo-3-nitro-quinolin-4-yl)-(2-chloro-4-fluoro-phenyl)-amine
CID 66870484
6-bromo-N-(3-chloro-2-fluorophenyl)-3-nitroquinolin-4-amine
CID 89509312
6-bromo-N-(2-chloro-3-fluorophenyl)-3-nitroquinolin-4-amine
CID 89509319
6-bromo-N-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-3-nitroquinolin-4-amine
CID 141319186
6-bromo-N-(3-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
CID 141319196
2-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-fluorophenyl]-2-methylpropanenitrile
CID 156767811
4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-3-fluorobenzonitrile
CID 176255953
(6-Bromo-3-nitro-quinolin-4-yl)-[2-chloro-4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 53630353
2-(5-((6-Bromo-3-nitroquinolin-4-yl)amino)pyridin-2-yl)-2-methylpropanenitrile
CID 67958690
2-(5-((3-Amino-6-bromoquinolin-4-yl)amino)pyridin-2-yl)-2-methylpropanenitrile
CID 67958911
[4-(6-Bromo-3-nitro-quinolin-4-ylamino)phenyl]acetonitrile
CID 69158163

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile (CID 157405294) is 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is BNQMSLXAXTXJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2.C9H4BrClN2O2/c1-18(2,10-20)16-6-4-12(8-22-16)23-17-13-7-11(19)3-5-14(13)21-9-15(17)24(25)26;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15/h3-9H,1-2H3,(H,21,23);1-4H.
What are the key properties of 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 699.75 g/mol, XLogP of 8.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-3-nitroquinoline;2-[5-[(6-bromo-3-nitroquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 157405294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).