4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile

C15H9BrN4O — CID 25210562

IUPAC4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(Br)cc3NC(=O)C2)ccn1
InChIInChI=1S/C15H9BrN4O/c16-10-1-2-12-14(6-10)20-15(21)7-13(19-12)9-3-4-18-11(5-9)8-17/h1-6H,7H2,(H,20,21)
InChIKeyKMKZCMKOSAKVGY-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.18
Rot. Bonds1

About 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile

4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile (PubChem CID 25210562) has the molecular formula C15H9BrN4O and a molecular weight of 341.17 g/mol. Its IUPAC name is 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
PubChem CID25210562
Molecular FormulaC15H9BrN4O
Molecular Weight341.17 g/mol
Exact Mass340.00
IUPAC Name4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(Br)cc3NC(=O)C2)ccn1
InChIInChI=1S/C15H9BrN4O/c16-10-1-2-12-14(6-10)20-15(21)7-13(19-12)9-3-4-18-11(5-9)8-17/h1-6H,7H2,(H,20,21)
InChIKeyKMKZCMKOSAKVGY-UHFFFAOYSA-N
XLogP3.18
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile (CID 25210562) is 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile is N#Cc1cc(C2=Nc3ccc(Br)cc3NC(=O)C2)ccn1.
What is the InChIKey of 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
The InChIKey is KMKZCMKOSAKVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O/c16-10-1-2-12-14(6-10)20-15(21)7-13(19-12)9-3-4-18-11(5-9)8-17/h1-6H,7H2,(H,20,21).
What are the key properties of 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile has a molecular weight of 341.17 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 25210562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).