7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C9H7ClN2O2 — CID 10375841

IUPAC7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(Cl)ccc2N1
InChIInChI=1S/C9H7ClN2O2/c10-5-1-2-6-7(3-5)12-9(14)4-8(13)11-6/h1-3H,4H2,(H,11,13)(H,12,14)
InChIKeyYJSTZLNRIMXFOD-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.62
Rot. Bonds

About 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 10375841) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID10375841
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(Cl)ccc2N1
InChIInChI=1S/C9H7ClN2O2/c10-5-1-2-6-7(3-5)12-9(14)4-8(13)11-6/h1-3H,4H2,(H,11,13)(H,12,14)
InChIKeyYJSTZLNRIMXFOD-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 10375841) is 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)Nc2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is YJSTZLNRIMXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-5-1-2-6-7(3-5)12-9(14)4-8(13)11-6/h1-3H,4H2,(H,11,13)(H,12,14).
What are the key properties of 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 210.62 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 10375841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).