2-(2-methylpropanoylamino)-5-nitrobenzoic acid

C11H12N2O5 — CID 16770490

IUPAC2-(2-methylpropanoylamino)-5-nitrobenzoic acid
SMILESCC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N2O5/c1-6(2)10(14)12-9-4-3-7(13(17)18)5-8(9)11(15)16/h3-6H,1-2H3,(H,12,14)(H,15,16)
InChIKeyZSXUROAYASRCCY-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.89
Rot. Bonds4

About 2-(2-methylpropanoylamino)-5-nitrobenzoic acid

2-(2-methylpropanoylamino)-5-nitrobenzoic acid (PubChem CID 16770490) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-5-nitrobenzoic acid
PubChem CID16770490
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-(2-methylpropanoylamino)-5-nitrobenzoic acid
SMILESCC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N2O5/c1-6(2)10(14)12-9-4-3-7(13(17)18)5-8(9)11(15)16/h3-6H,1-2H3,(H,12,14)(H,15,16)
InChIKeyZSXUROAYASRCCY-UHFFFAOYSA-N
XLogP1.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.89
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

N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
CID 63110695
3-carboxy-4-(2-methylpropanoylamino)phenolate
CID 54678847
2-[[2-(2-methylpropanoyl)-4-nitrophenyl]carbamoyl]benzoic acid
CID 22303379
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16778187
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(2-methylpropanoylamino)-5-nitrobenzoic acid (CID 16770490) is 2-(2-methylpropanoylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)-5-nitrobenzoic acid is CC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoylamino)-5-nitrobenzoic acid?
The InChIKey is ZSXUROAYASRCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6(2)10(14)12-9-4-3-7(13(17)18)5-8(9)11(15)16/h3-6H,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-(2-methylpropanoylamino)-5-nitrobenzoic acid?
2-(2-methylpropanoylamino)-5-nitrobenzoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 16770490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).