3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid

C13H16N2O4 — CID 114111177

IUPAC3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
SMILESCCCC1CC1Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-2-4-8-7-10(8)14-12-9(13(16)17)5-3-6-11(12)15(18)19/h3,5-6,8,10,14H,2,4,7H2,1H3,(H,16,17)
InChIKeyCMUYVRSIPGGTFC-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.89
Rot. Bonds6

About 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid

3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid (PubChem CID 114111177) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
PubChem CID114111177
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
SMILESCCCC1CC1Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-2-4-8-7-10(8)14-12-9(13(16)17)5-3-6-11(12)15(18)19/h3,5-6,8,10,14H,2,4,7H2,1H3,(H,16,17)
InChIKeyCMUYVRSIPGGTFC-UHFFFAOYSA-N
XLogP2.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.89
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

2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
CID 115932471
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
N-[(2-nitrophenyl)methyl]-2-propylcyclopropan-1-amine
CID 103711632
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 114108244
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103710907

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid?
The IUPAC name of 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid (CID 114111177) is 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid is CCCC1CC1Nc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid?
The InChIKey is CMUYVRSIPGGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-4-8-7-10(8)14-12-9(13(16)17)5-3-6-11(12)15(18)19/h3,5-6,8,10,14H,2,4,7H2,1H3,(H,16,17).
What are the key properties of 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid?
3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid is sourced from PubChem (CID 114111177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).