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

C11H11ClN2O2 — CID 4185483

IUPAC5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)CCl)c2ccccc2N1
InChIInChI=1S/C11H11ClN2O2/c12-7-11(16)14-6-5-10(15)13-8-3-1-2-4-9(8)14/h1-4H,5-7H2,(H,13,15)
InChIKeyLPPYMUVEYLTREA-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.60
Rot. Bonds1

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

5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 4185483) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID4185483
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)CCl)c2ccccc2N1
InChIInChI=1S/C11H11ClN2O2/c12-7-11(16)14-6-5-10(15)13-8-3-1-2-4-9(8)14/h1-4H,5-7H2,(H,13,15)
InChIKeyLPPYMUVEYLTREA-UHFFFAOYSA-N
XLogP1.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4012967
5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126783693
5-(2-fluorobenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 3757029
5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136528692
5-(3,5-dichloro-4-hydroxybenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 11703054
5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 166245500
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
1-(2-aminoacetyl)-6-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627468
4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 43333513
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 21029392

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 4185483) is 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CCN(C(=O)CCl)c2ccccc2N1.
What is the InChIKey of 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LPPYMUVEYLTREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-7-11(16)14-6-5-10(15)13-8-3-1-2-4-9(8)14/h1-4H,5-7H2,(H,13,15).
What are the key properties of 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 238.67 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 4185483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).