7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile

C14H11ClN4 — CID 3604345

IUPAC7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
SMILESCC1=NC(C#N)=C(C#N)NC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H11ClN4/c1-9-6-12(10-2-4-11(15)5-3-10)19-14(8-17)13(7-16)18-9/h2-5,12,19H,6H2,1H3
InChIKeyVCHSKESRCRYHLP-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.09
Rot. Bonds1

About 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile

7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile (PubChem CID 3604345) has the molecular formula C14H11ClN4 and a molecular weight of 270.72 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
PubChem CID3604345
Molecular FormulaC14H11ClN4
Molecular Weight270.72 g/mol
Exact Mass270.07
IUPAC Name7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
SMILESCC1=NC(C#N)=C(C#N)NC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H11ClN4/c1-9-6-12(10-2-4-11(15)5-3-10)19-14(8-17)13(7-16)18-9/h2-5,12,19H,6H2,1H3
InChIKeyVCHSKESRCRYHLP-UHFFFAOYSA-N
XLogP3.09
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile (CID 3604345) is 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile is CC1=NC(C#N)=C(C#N)NC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile?
The InChIKey is VCHSKESRCRYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4/c1-9-6-12(10-2-4-11(15)5-3-10)19-14(8-17)13(7-16)18-9/h2-5,12,19H,6H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile?
7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile has a molecular weight of 270.72 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile is sourced from PubChem (CID 3604345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).