8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile

C18H10Cl2N4 — CID 53465765

IUPAC8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile
SMILESN#Cc1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C18H10Cl2N4/c19-12-3-1-11(2-4-12)18-14-7-13(20)5-6-16(14)24-10-23-15(8-21)17(24)9-22-18/h1-7,10H,9H2
InChIKeyPYMMXNCSZNYREQ-UHFFFAOYSA-N
MW353.21 g/mol
LogP4.40
Rot. Bonds1

About 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile

8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile (PubChem CID 53465765) has the molecular formula C18H10Cl2N4 and a molecular weight of 353.21 g/mol. Its IUPAC name is 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile
PubChem CID53465765
Molecular FormulaC18H10Cl2N4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile
SMILESN#Cc1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2
InChIInChI=1S/C18H10Cl2N4/c19-12-3-1-11(2-4-12)18-14-7-13(20)5-6-16(14)24-10-23-15(8-21)17(24)9-22-18/h1-7,10H,9H2
InChIKeyPYMMXNCSZNYREQ-UHFFFAOYSA-N
XLogP4.40
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile?
The IUPAC name of 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile (CID 53465765) is 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile?
The canonical SMILES for 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile is N#Cc1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2.
What is the InChIKey of 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile?
The InChIKey is PYMMXNCSZNYREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4/c19-12-3-1-11(2-4-12)18-14-7-13(20)5-6-16(14)24-10-23-15(8-21)17(24)9-22-18/h1-7,10H,9H2.
What are the key properties of 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile?
8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile has a molecular weight of 353.21 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonitrile is sourced from PubChem (CID 53465765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).