2-(2-methylbutanoylamino)-4-nitrobenzoic acid

C12H14N2O5 — CID 55177104

IUPAC2-(2-methylbutanoylamino)-4-nitrobenzoic acid
SMILESCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-3-7(2)11(15)13-10-6-8(14(18)19)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyHCJACZYTUWLEPJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.28
Rot. Bonds5

About 2-(2-methylbutanoylamino)-4-nitrobenzoic acid

2-(2-methylbutanoylamino)-4-nitrobenzoic acid (PubChem CID 55177104) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(2-methylbutanoylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methylbutanoylamino)-4-nitrobenzoic acid
PubChem CID55177104
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(2-methylbutanoylamino)-4-nitrobenzoic acid
SMILESCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-3-7(2)11(15)13-10-6-8(14(18)19)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyHCJACZYTUWLEPJ-UHFFFAOYSA-N
XLogP2.28
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-methylbutanoylamino)-4-nitrobenzoic acid (CID 55177104) is 2-(2-methylbutanoylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methylbutanoylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-methylbutanoylamino)-4-nitrobenzoic acid is CCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(2-methylbutanoylamino)-4-nitrobenzoic acid?
The InChIKey is HCJACZYTUWLEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-7(2)11(15)13-10-6-8(14(18)19)4-5-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-(2-methylbutanoylamino)-4-nitrobenzoic acid?
2-(2-methylbutanoylamino)-4-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 55177104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).