1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride

C14H8Cl2N2O2 — CID 19845957

IUPAC1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride
SMILESO=C1Nc2cccc(Cl)c2N(C(=O)Cl)c2ccccc21
InChIInChI=1S/C14H8Cl2N2O2/c15-9-5-3-6-10-12(9)18(14(16)20)11-7-2-1-4-8(11)13(19)17-10/h1-7H,(H,17,19)
InChIKeyKMIILGZVQGOUKY-UHFFFAOYSA-N
MW307.14 g/mol
LogP4.40
Rot. Bonds

About 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride

1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride (PubChem CID 19845957) has the molecular formula C14H8Cl2N2O2 and a molecular weight of 307.14 g/mol. Its IUPAC name is 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride.

Molecular Properties

Compound Name1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride
PubChem CID19845957
Molecular FormulaC14H8Cl2N2O2
Molecular Weight307.14 g/mol
Exact Mass306.00
IUPAC Name1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride
SMILESO=C1Nc2cccc(Cl)c2N(C(=O)Cl)c2ccccc21
InChIInChI=1S/C14H8Cl2N2O2/c15-9-5-3-6-10-12(9)18(14(16)20)11-7-2-1-4-8(11)13(19)17-10/h1-7H,(H,17,19)
InChIKeyKMIILGZVQGOUKY-UHFFFAOYSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride?
The IUPAC name of 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride (CID 19845957) is 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride.
What is the SMILES notation for 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride?
The canonical SMILES for 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride is O=C1Nc2cccc(Cl)c2N(C(=O)Cl)c2ccccc21.
What is the InChIKey of 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride?
The InChIKey is KMIILGZVQGOUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2/c15-9-5-3-6-10-12(9)18(14(16)20)11-7-2-1-4-8(11)13(19)17-10/h1-7H,(H,17,19).
What are the key properties of 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride?
1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride has a molecular weight of 307.14 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepine-11-carbonyl chloride is sourced from PubChem (CID 19845957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).