5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid

C12H14N2O4 — CID 114108244

IUPAC5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
SMILESCCC1CC1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-2-7-5-10(7)13-8-3-4-11(14(17)18)9(6-8)12(15)16/h3-4,6-7,10,13H,2,5H2,1H3,(H,15,16)
InChIKeyBBSZVAKYVZYUDW-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.50
Rot. Bonds5

About 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid

5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid (PubChem CID 114108244) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
PubChem CID114108244
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid
SMILESCCC1CC1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-2-7-5-10(7)13-8-3-4-11(14(17)18)9(6-8)12(15)16/h3-4,6-7,10,13H,2,5H2,1H3,(H,15,16)
InChIKeyBBSZVAKYVZYUDW-UHFFFAOYSA-N
XLogP2.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.50
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-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661251
5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
3-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
CID 114111177
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
5-(ethylamino)-N-(2-methylcyclopropyl)-2-nitrobenzamide
CID 62408662
5-[3-(cyclopropylamino)propylamino]-2-nitrobenzoic acid
CID 61404474

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid (CID 114108244) is 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid is CCC1CC1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid?
The InChIKey is BBSZVAKYVZYUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-7-5-10(7)13-8-3-4-11(14(17)18)9(6-8)12(15)16/h3-4,6-7,10,13H,2,5H2,1H3,(H,15,16).
What are the key properties of 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid?
5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylcyclopropyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 114108244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).