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

C12H14N2O4 — CID 64994183

IUPACN-(3-methyl-2-oxobutyl)-3-nitrobenzamide
SMILESCC(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8(2)11(15)7-13-12(16)9-4-3-5-10(6-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16)
InChIKeyFTDVUUACEWACSB-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.55
Rot. Bonds5

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

N-(3-methyl-2-oxobutyl)-3-nitrobenzamide (PubChem CID 64994183) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-(3-methyl-2-oxobutyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxobutyl)-3-nitrobenzamide
PubChem CID64994183
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-(3-methyl-2-oxobutyl)-3-nitrobenzamide
SMILESCC(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8(2)11(15)7-13-12(16)9-4-3-5-10(6-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16)
InChIKeyFTDVUUACEWACSB-UHFFFAOYSA-N
XLogP1.55
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.55
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

N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
The IUPAC name of N-(3-methyl-2-oxobutyl)-3-nitrobenzamide (CID 64994183) is N-(3-methyl-2-oxobutyl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
The canonical SMILES for N-(3-methyl-2-oxobutyl)-3-nitrobenzamide is CC(C)C(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
The InChIKey is FTDVUUACEWACSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(2)11(15)7-13-12(16)9-4-3-5-10(6-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16).
What are the key properties of N-(3-methyl-2-oxobutyl)-3-nitrobenzamide?
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide has a molecular weight of 250.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxobutyl)-3-nitrobenzamide is sourced from PubChem (CID 64994183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).