4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

C17H13ClN2O — CID 6285300

IUPAC4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1
InChIInChI=1S/C17H13ClN2O/c18-13-8-5-12(6-9-13)7-10-14-11-17(21)20-16-4-2-1-3-15(16)19-14/h1-10H,11H2,(H,20,21)/b10-7+
InChIKeyRLEJJFDCZLNWMA-JXMROGBWSA-N
MW296.76 g/mol
LogP4.47
Rot. Bonds2

About 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 6285300) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID6285300
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1
InChIInChI=1S/C17H13ClN2O/c18-13-8-5-12(6-9-13)7-10-14-11-17(21)20-16-4-2-1-3-15(16)19-14/h1-10H,11H2,(H,20,21)/b10-7+
InChIKeyRLEJJFDCZLNWMA-JXMROGBWSA-N
XLogP4.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 6285300) is 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1.
What is the InChIKey of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RLEJJFDCZLNWMA-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-13-8-5-12(6-9-13)7-10-14-11-17(21)20-16-4-2-1-3-15(16)19-14/h1-10H,11H2,(H,20,21)/b10-7+.
What are the key properties of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 296.76 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 6285300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).