5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C12H13ClN2O2 — CID 4012967

IUPAC5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)CCCl)c2ccccc2N1
InChIInChI=1S/C12H13ClN2O2/c13-7-5-12(17)15-8-6-11(16)14-9-3-1-2-4-10(9)15/h1-4H,5-8H2,(H,14,16)
InChIKeyYOBHYJUVYSIBOA-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.99
Rot. Bonds2

About 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 4012967) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID4012967
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)CCCl)c2ccccc2N1
InChIInChI=1S/C12H13ClN2O2/c13-7-5-12(17)15-8-6-11(16)14-9-3-1-2-4-10(9)15/h1-4H,5-8H2,(H,14,16)
InChIKeyYOBHYJUVYSIBOA-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 4012967) is 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CCN(C(=O)CCCl)c2ccccc2N1.
What is the InChIKey of 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is YOBHYJUVYSIBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-7-5-12(17)15-8-6-11(16)14-9-3-1-2-4-10(9)15/h1-4H,5-8H2,(H,14,16).
What are the key properties of 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 252.70 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 4012967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).