2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile

C16H14ClN3 — CID 63101593

IUPAC2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCNCc3ccccc32)cc1Cl
InChIInChI=1S/C16H14ClN3/c17-15-9-14(6-5-12(15)10-18)20-8-7-19-11-13-3-1-2-4-16(13)20/h1-6,9,19H,7-8,11H2
InChIKeyOWXGRCFKWLNGPO-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.45
Rot. Bonds1

About 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile

2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile (PubChem CID 63101593) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile
PubChem CID63101593
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCNCc3ccccc32)cc1Cl
InChIInChI=1S/C16H14ClN3/c17-15-9-14(6-5-12(15)10-18)20-8-7-19-11-13-3-1-2-4-16(13)20/h1-6,9,19H,7-8,11H2
InChIKeyOWXGRCFKWLNGPO-UHFFFAOYSA-N
XLogP3.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile (CID 63101593) is 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile is N#Cc1ccc(N2CCNCc3ccccc32)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile?
The InChIKey is OWXGRCFKWLNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-15-9-14(6-5-12(15)10-18)20-8-7-19-11-13-3-1-2-4-16(13)20/h1-6,9,19H,7-8,11H2.
What are the key properties of 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile?
2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile has a molecular weight of 283.76 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzonitrile is sourced from PubChem (CID 63101593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).