3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid

C14H18N2O5 — CID 115542324

IUPAC3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N(CCO)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-9-8-15(10-4-1-2-5-10)12-7-3-6-11(14(18)19)13(12)16(20)21/h3,6-7,10,17H,1-2,4-5,8-9H2,(H,18,19)
InChIKeyLUAUQPVQWUYCOQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.03
Rot. Bonds6

About 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid

3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid (PubChem CID 115542324) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
PubChem CID115542324
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N(CCO)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-9-8-15(10-4-1-2-5-10)12-7-3-6-11(14(18)19)13(12)16(20)21/h3,6-7,10,17H,1-2,4-5,8-9H2,(H,18,19)
InChIKeyLUAUQPVQWUYCOQ-UHFFFAOYSA-N
XLogP2.03
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.03
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'}

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Related Compounds

2-[cyclobutyl(2-hydroxyethyl)amino]benzoic acid
CID 102863255
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 62230361
3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 115542232
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
CID 102875643
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
2-[N-cyclopropyl-3-(ethylamino)-2-nitroanilino]ethanol
CID 80810485
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
2-amino-3-[cyclopentyl(2-hydroxyethyl)amino]benzamide
CID 115545500
3-[cyclopentyl(2-hydroxyethyl)amino]pyridine-4-carboxylic acid
CID 105062667
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid (CID 115542324) is 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid is O=C(O)c1cccc(N(CCO)C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
The InChIKey is LUAUQPVQWUYCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-9-8-15(10-4-1-2-5-10)12-7-3-6-11(14(18)19)13(12)16(20)21/h3,6-7,10,17H,1-2,4-5,8-9H2,(H,18,19).
What are the key properties of 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid?
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).