5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride

C15H11ClN2O2 — CID 139449063

IUPAC5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
SMILESCN1C(=O)c2ccccc2N(C(=O)Cl)c2ccccc21
InChIInChI=1S/C15H11ClN2O2/c1-17-12-8-4-5-9-13(12)18(15(16)20)11-7-3-2-6-10(11)14(17)19/h2-9H,1H3
InChIKeyMIPXNMWKKLWORU-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.77
Rot. Bonds

About 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride

5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride (PubChem CID 139449063) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
PubChem CID139449063
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
SMILESCN1C(=O)c2ccccc2N(C(=O)Cl)c2ccccc21
InChIInChI=1S/C15H11ClN2O2/c1-17-12-8-4-5-9-13(12)18(15(16)20)11-7-3-2-6-10(11)14(17)19/h2-9H,1H3
InChIKeyMIPXNMWKKLWORU-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride?
The IUPAC name of 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride (CID 139449063) is 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride.
What is the SMILES notation for 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride?
The canonical SMILES for 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride is CN1C(=O)c2ccccc2N(C(=O)Cl)c2ccccc21.
What is the InChIKey of 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride?
The InChIKey is MIPXNMWKKLWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c1-17-12-8-4-5-9-13(12)18(15(16)20)11-7-3-2-6-10(11)14(17)19/h2-9H,1H3.
What are the key properties of 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride?
5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride has a molecular weight of 286.72 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride is sourced from PubChem (CID 139449063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).