2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid

C13H16N2O5 — CID 115542172

IUPAC2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C13H16N2O5/c1-8(11-6-3-7-20-11)14-10-5-2-4-9(13(16)17)12(10)15(18)19/h2,4-5,8,11,14H,3,6-7H2,1H3,(H,16,17)
InChIKeyWYWLJQSRHHMSQC-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.27
Rot. Bonds5

About 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid

2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid (PubChem CID 115542172) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
PubChem CID115542172
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C13H16N2O5/c1-8(11-6-3-7-20-11)14-10-5-2-4-9(13(16)17)12(10)15(18)19/h2,4-5,8,11,14H,3,6-7H2,1H3,(H,16,17)
InChIKeyWYWLJQSRHHMSQC-UHFFFAOYSA-N
XLogP2.27
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 115549566
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
5-nitro-6-[1-(oxolan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 114403642
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
5-nitro-N-[1-(oxolan-2-yl)ethyl]-6-phenylpyridin-2-amine
CID 133408928
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
2-anilino-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 42955770
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid (CID 115542172) is 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid is CC(Nc1cccc(C(=O)O)c1[N+](=O)[O-])C1CCCO1.
What is the InChIKey of 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid?
The InChIKey is WYWLJQSRHHMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(11-6-3-7-20-11)14-10-5-2-4-9(13(16)17)12(10)15(18)19/h2,4-5,8,11,14H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid?
2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 115542172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).