2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile

C17H14ClN3 — CID 141170169

IUPAC2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile
SMILESCCC(C#N)C1=Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C17H14ClN3/c1-2-11(10-19)17-13-5-3-4-6-14(13)20-15-8-7-12(18)9-16(15)21-17/h3-9,11,20H,2H2,1H3
InChIKeyFGOUWFCMYRAQEL-UHFFFAOYSA-N
MW295.77 g/mol
LogP5.07
Rot. Bonds2

About 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile

2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile (PubChem CID 141170169) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile.

Molecular Properties

Compound Name2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile
PubChem CID141170169
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile
SMILESCCC(C#N)C1=Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C17H14ClN3/c1-2-11(10-19)17-13-5-3-4-6-14(13)20-15-8-7-12(18)9-16(15)21-17/h3-9,11,20H,2H2,1H3
InChIKeyFGOUWFCMYRAQEL-UHFFFAOYSA-N
XLogP5.07
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.77
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile?
The IUPAC name of 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile (CID 141170169) is 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile.
What is the SMILES notation for 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile?
The canonical SMILES for 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile is CCC(C#N)C1=Nc2cc(Cl)ccc2Nc2ccccc21.
What is the InChIKey of 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile?
The InChIKey is FGOUWFCMYRAQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-2-11(10-19)17-13-5-3-4-6-14(13)20-15-8-7-12(18)9-16(15)21-17/h3-9,11,20H,2H2,1H3.
What are the key properties of 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile?
2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile has a molecular weight of 295.77 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)butanenitrile is sourced from PubChem (CID 141170169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).