5-methyl-N-(2-methylbutyl)-2-nitrobenzamide

C13H18N2O3 — CID 117062719

IUPAC5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
SMILESCCC(C)CNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-9(2)8-14-13(16)11-7-10(3)5-6-12(11)15(17)18/h5-7,9H,4,8H2,1-3H3,(H,14,16)
InChIKeyVFODCLPHUPFCLK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.68
Rot. Bonds5

About 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide

5-methyl-N-(2-methylbutyl)-2-nitrobenzamide (PubChem CID 117062719) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
PubChem CID117062719
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
SMILESCCC(C)CNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-9(2)8-14-13(16)11-7-10(3)5-6-12(11)15(17)18/h5-7,9H,4,8H2,1-3H3,(H,14,16)
InChIKeyVFODCLPHUPFCLK-UHFFFAOYSA-N
XLogP2.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
CID 106287129
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
5-amino-N-(3-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 62161624
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide?
The IUPAC name of 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide (CID 117062719) is 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide?
The canonical SMILES for 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide is CCC(C)CNC(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide?
The InChIKey is VFODCLPHUPFCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-9(2)8-14-13(16)11-7-10(3)5-6-12(11)15(17)18/h5-7,9H,4,8H2,1-3H3,(H,14,16).
What are the key properties of 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide?
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide has a molecular weight of 250.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-methylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 117062719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).