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

C12H14N2O4 — CID 175276651

IUPACN-(2-methyl-4-oxobutyl)-2-nitrobenzamide
SMILESCC(CC=O)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-9(6-7-15)8-13-12(16)10-4-2-3-5-11(10)14(17)18/h2-5,7,9H,6,8H2,1H3,(H,13,16)
InChIKeyIWEFYTPQXZEVRK-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.55
Rot. Bonds6

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

N-(2-methyl-4-oxobutyl)-2-nitrobenzamide (PubChem CID 175276651) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-(2-methyl-4-oxobutyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxobutyl)-2-nitrobenzamide
PubChem CID175276651
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-(2-methyl-4-oxobutyl)-2-nitrobenzamide
SMILESCC(CC=O)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-9(6-7-15)8-13-12(16)10-4-2-3-5-11(10)14(17)18/h2-5,7,9H,6,8H2,1H3,(H,13,16)
InChIKeyIWEFYTPQXZEVRK-UHFFFAOYSA-N
XLogP1.55
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxobutyl)-2-nitrobenzamide?
The IUPAC name of N-(2-methyl-4-oxobutyl)-2-nitrobenzamide (CID 175276651) is N-(2-methyl-4-oxobutyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-4-oxobutyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-methyl-4-oxobutyl)-2-nitrobenzamide is CC(CC=O)CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-4-oxobutyl)-2-nitrobenzamide?
The InChIKey is IWEFYTPQXZEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9(6-7-15)8-13-12(16)10-4-2-3-5-11(10)14(17)18/h2-5,7,9H,6,8H2,1H3,(H,13,16).
What are the key properties of N-(2-methyl-4-oxobutyl)-2-nitrobenzamide?
N-(2-methyl-4-oxobutyl)-2-nitrobenzamide has a molecular weight of 250.25 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxobutyl)-2-nitrobenzamide is sourced from PubChem (CID 175276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).