2-(cyclobutylamino)-3-nitrobenzoic acid

C11H12N2O4 — CID 112576906

IUPAC2-(cyclobutylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NC1CCC1
InChIInChI=1S/C11H12N2O4/c14-11(15)8-5-2-6-9(13(16)17)10(8)12-7-3-1-4-7/h2,5-7,12H,1,3-4H2,(H,14,15)
InChIKeySRISDFULSOWGDD-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.26
Rot. Bonds4

About 2-(cyclobutylamino)-3-nitrobenzoic acid

2-(cyclobutylamino)-3-nitrobenzoic acid (PubChem CID 112576906) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(cyclobutylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(cyclobutylamino)-3-nitrobenzoic acid
PubChem CID112576906
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(cyclobutylamino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NC1CCC1
InChIInChI=1S/C11H12N2O4/c14-11(15)8-5-2-6-9(13(16)17)10(8)12-7-3-1-4-7/h2,5-7,12H,1,3-4H2,(H,14,15)
InChIKeySRISDFULSOWGDD-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.26
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-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
2-chloro-N-cyclobutyl-6-nitroaniline
CID 62416552
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068
2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
CID 115932471
3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
CID 114111177
2-(cyclopentylamino)-3-nitrobenzonitrile
CID 175743449
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 115932332
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-3-nitrobenzoic acid?
The IUPAC name of 2-(cyclobutylamino)-3-nitrobenzoic acid (CID 112576906) is 2-(cyclobutylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(cyclobutylamino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(cyclobutylamino)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1NC1CCC1.
What is the InChIKey of 2-(cyclobutylamino)-3-nitrobenzoic acid?
The InChIKey is SRISDFULSOWGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-11(15)8-5-2-6-9(13(16)17)10(8)12-7-3-1-4-7/h2,5-7,12H,1,3-4H2,(H,14,15).
What are the key properties of 2-(cyclobutylamino)-3-nitrobenzoic acid?
2-(cyclobutylamino)-3-nitrobenzoic acid has a molecular weight of 236.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 112576906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).