(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one

C12H13ClN2O2 — CID 155924384

IUPAC(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@H]1C(=O)Nc2ccccc2N1C(=O)CCCl
InChIInChI=1S/C12H13ClN2O2/c1-8-12(17)14-9-4-2-3-5-10(9)15(8)11(16)6-7-13/h2-5,8H,6-7H2,1H3,(H,14,17)/t8-/m0/s1
InChIKeyFVTHWSBEYQZSED-QMMMGPOBSA-N
MW252.70 g/mol
LogP1.99
Rot. Bonds2

About (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one

(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one (PubChem CID 155924384) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one
PubChem CID155924384
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one
SMILESC[C@H]1C(=O)Nc2ccccc2N1C(=O)CCCl
InChIInChI=1S/C12H13ClN2O2/c1-8-12(17)14-9-4-2-3-5-10(9)15(8)11(16)6-7-13/h2-5,8H,6-7H2,1H3,(H,14,17)/t8-/m0/s1
InChIKeyFVTHWSBEYQZSED-QMMMGPOBSA-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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Related Compounds

(3R)-4-(2,6-difluorobenzoyl)-3-methyl-1,3-dihydroquinoxalin-2-one
CID 1474244
[4-[(2R)-2-methyl-3-oxo-2,4-dihydroquinoxaline-1-carbonyl]phenyl] acetate
CID 7100438
(3R)-4-[(3S)-1,1-dioxothiolane-3-carbonyl]-3-methyl-1,3-dihydroquinoxalin-2-one
CID 100631512
(3S)-4-(3,5-dichlorophenyl)-3-methyl-1,3-dihydroquinoxalin-2-one
CID 132603334
5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4012967
(3S)-4-[2-(2-chlorophenyl)acetyl]-3-methyl-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
CID 20850130
3-methyl-4-(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 71867240
3-butan-2-yl-4-(2-hydroxyacetyl)-1,3-dihydroquinoxalin-2-one
CID 170319947
(3S)-3-methyl-4-(4-phenoxybutyl)-1,3-dihydroquinoxalin-2-one
CID 97022561
(4R)-4-methyl-5-[2-(methylamino)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 9391866
N-(4-acetamidophenyl)-2-[(2R)-1-acetyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 1095970
2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
CID 119994276

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one (CID 155924384) is (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one is C[C@H]1C(=O)Nc2ccccc2N1C(=O)CCCl.
What is the InChIKey of (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is FVTHWSBEYQZSED-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-12(17)14-9-4-2-3-5-10(9)15(8)11(16)6-7-13/h2-5,8H,6-7H2,1H3,(H,14,17)/t8-/m0/s1.
What are the key properties of (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one?
(3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-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 (3S)-4-(3-chloropropanoyl)-3-methyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 155924384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).