(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione

C17H14N2O2 — CID 15649436

IUPAC(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)c2ccccc2NC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-
InChIKeyFYVKHLSOIIPVEH-PTNGSMBKSA-N
MW278.31 g/mol
LogP2.75
Rot. Bonds1

About (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione

(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 15649436) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
PubChem CID15649436
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)c2ccccc2NC(=O)/C1=C/c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-
InChIKeyFYVKHLSOIIPVEH-PTNGSMBKSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione (CID 15649436) is (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione is CN1C(=O)c2ccccc2NC(=O)/C1=C/c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is FYVKHLSOIIPVEH-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-.
What are the key properties of (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione?
(3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 278.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 15649436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).