4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide

C12H13ClN2O4 — CID 64996640

IUPAC4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
SMILESCC(C)C(=O)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c1-7(2)11(16)6-14-12(17)9-4-3-8(13)5-10(9)15(18)19/h3-5,7H,6H2,1-2H3,(H,14,17)
InChIKeyWUQDEZGUMBYNLB-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.20
Rot. Bonds5

About 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide

4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide (PubChem CID 64996640) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
PubChem CID64996640
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
SMILESCC(C)C(=O)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c1-7(2)11(16)6-14-12(17)9-4-3-8(13)5-10(9)15(18)19/h3-5,7H,6H2,1-2H3,(H,14,17)
InChIKeyWUQDEZGUMBYNLB-UHFFFAOYSA-N
XLogP2.20
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
CID 43074952
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide (CID 64996640) is 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide is CC(C)C(=O)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
The InChIKey is WUQDEZGUMBYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-7(2)11(16)6-14-12(17)9-4-3-8(13)5-10(9)15(18)19/h3-5,7H,6H2,1-2H3,(H,14,17).
What are the key properties of 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide has a molecular weight of 284.70 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide is sourced from PubChem (CID 64996640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).