5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid

C13H16N2O5 — CID 102863201

IUPAC5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(N(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-7-6-14(9-2-1-3-9)10-4-5-12(15(19)20)11(8-10)13(17)18/h4-5,8-9,16H,1-3,6-7H2,(H,17,18)
InChIKeyXFCQKADHQLIENT-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.64
Rot. Bonds6

About 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid

5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid (PubChem CID 102863201) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
PubChem CID102863201
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(N(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c16-7-6-14(9-2-1-3-9)10-4-5-12(15(19)20)11(8-10)13(17)18/h4-5,8-9,16H,1-3,6-7H2,(H,17,18)
InChIKeyXFCQKADHQLIENT-UHFFFAOYSA-N
XLogP1.64
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.64
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 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic 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

2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
CID 102675216
5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404768
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 104500447
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-[cyclohexyl-(6-nitro-3-pyridinyl)amino]ethanol
CID 62543247
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
CID 104613695

Frequently Asked Questions

What is the IUPAC name of 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid (CID 102863201) is 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid is O=C(O)c1cc(N(CCO)C2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
The InChIKey is XFCQKADHQLIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-7-6-14(9-2-1-3-9)10-4-5-12(15(19)20)11(8-10)13(17)18/h4-5,8-9,16H,1-3,6-7H2,(H,17,18).
What are the key properties of 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 102863201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).