4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide

C12H12BrClN2O2 — CID 95287363

IUPAC4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide
SMILESCN1C[C@@H](NC(=O)c2ccc(Br)cc2Cl)CC1=O
InChIInChI=1S/C12H12BrClN2O2/c1-16-6-8(5-11(16)17)15-12(18)9-3-2-7(13)4-10(9)14/h2-4,8H,5-6H2,1H3,(H,15,18)/t8-/m0/s1
InChIKeyHRFXHHHPLSSMMU-QMMMGPOBSA-N
MW331.60 g/mol
LogP2.06
Rot. Bonds2

About 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide

4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide (PubChem CID 95287363) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide
PubChem CID95287363
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide
SMILESCN1C[C@@H](NC(=O)c2ccc(Br)cc2Cl)CC1=O
InChIInChI=1S/C12H12BrClN2O2/c1-16-6-8(5-11(16)17)15-12(18)9-3-2-7(13)4-10(9)14/h2-4,8H,5-6H2,1H3,(H,15,18)/t8-/m0/s1
InChIKeyHRFXHHHPLSSMMU-QMMMGPOBSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 45241383
3,4-dichloro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736500
4-bromo-2-chloro-N-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-4-yl]benzamide
CID 138997449
4-bromo-2-hydroxy-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 96505596
4-bromo-2-chloro-N-piperidin-3-ylbenzamide
CID 63321001
2-bromo-4-chloro-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 103765334
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
2-chloro-6-fluoro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736524
N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736486
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-bromo-2-chlorobenzamide;hydrochloride
CID 119459232
4-[(1-methyl-5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
CID 119184714
5-bromo-2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 64670012

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide (CID 95287363) is 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide is CN1C[C@@H](NC(=O)c2ccc(Br)cc2Cl)CC1=O.
What is the InChIKey of 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide?
The InChIKey is HRFXHHHPLSSMMU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-16-6-8(5-11(16)17)15-12(18)9-3-2-7(13)4-10(9)14/h2-4,8H,5-6H2,1H3,(H,15,18)/t8-/m0/s1.
What are the key properties of 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide?
4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide has a molecular weight of 331.60 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 95287363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).