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

C15H9IN4O — CID 118586601

IUPAC4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(I)cc3NC(=O)C2)ccn1
InChIInChI=1S/C15H9IN4O/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)
InChIKeyYXDVIVMXOZYYSA-UHFFFAOYSA-N
MW388.17 g/mol
LogP3.02
Rot. Bonds1

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

4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile (PubChem CID 118586601) has the molecular formula C15H9IN4O and a molecular weight of 388.17 g/mol. Its IUPAC name is 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
PubChem CID118586601
Molecular FormulaC15H9IN4O
Molecular Weight388.17 g/mol
Exact Mass387.98
IUPAC Name4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(I)cc3NC(=O)C2)ccn1
InChIInChI=1S/C15H9IN4O/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)
InChIKeyYXDVIVMXOZYYSA-UHFFFAOYSA-N
XLogP3.02
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile (CID 118586601) is 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile is N#Cc1cc(C2=Nc3ccc(I)cc3NC(=O)C2)ccn1.
What is the InChIKey of 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
The InChIKey is YXDVIVMXOZYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9IN4O/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-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile?
4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile has a molecular weight of 388.17 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-iodo-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 118586601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).