2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile

C17H16ClN3 — CID 71876706

IUPAC2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(Cl)c2)Cc2ccccc21
InChIInChI=1S/C17H16ClN3/c1-20-8-9-21(12-14-4-2-3-5-17(14)20)15-7-6-13(11-19)16(18)10-15/h2-7,10H,8-9,12H2,1H3
InChIKeyDSDRXROWYLUMKN-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.67
Rot. Bonds1

About 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile

2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile (PubChem CID 71876706) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile
PubChem CID71876706
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(Cl)c2)Cc2ccccc21
InChIInChI=1S/C17H16ClN3/c1-20-8-9-21(12-14-4-2-3-5-17(14)20)15-7-6-13(11-19)16(18)10-15/h2-7,10H,8-9,12H2,1H3
InChIKeyDSDRXROWYLUMKN-UHFFFAOYSA-N
XLogP3.67
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile (CID 71876706) is 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile is CN1CCN(c2ccc(C#N)c(Cl)c2)Cc2ccccc21.
What is the InChIKey of 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile?
The InChIKey is DSDRXROWYLUMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-20-8-9-21(12-14-4-2-3-5-17(14)20)15-7-6-13(11-19)16(18)10-15/h2-7,10H,8-9,12H2,1H3.
What are the key properties of 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile?
2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile has a molecular weight of 297.79 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)benzonitrile is sourced from PubChem (CID 71876706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).