4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid

C14H16N2O4 — CID 106177272

IUPAC4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c17-14(18)12-6-5-11(9-13(12)16(19)20)15-8-7-10-3-1-2-4-10/h3,5-6,9,15H,1-2,4,7-8H2,(H,17,18)
InChIKeyRKPQRDVCBYGOEG-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.21
Rot. Bonds6

About 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid

4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid (PubChem CID 106177272) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
PubChem CID106177272
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O4/c17-14(18)12-6-5-11(9-13(12)16(19)20)15-8-7-10-3-1-2-4-10/h3,5-6,9,15H,1-2,4,7-8H2,(H,17,18)
InChIKeyRKPQRDVCBYGOEG-UHFFFAOYSA-N
XLogP3.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopenten-1-yl)ethyl]-3-ethoxy-4-nitroaniline
CID 103844258
5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 106178585
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165
2-amino-5-[2-(cyclopenten-1-yl)ethylamino]-3-methylbenzoic acid
CID 106166435
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-2-nitroaniline
CID 106177521
3-[2-(cyclopenten-1-yl)ethylamino]pyridazine-4-carboxylic acid
CID 106178584
6-[2-(cyclopenten-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578069

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid?
The IUPAC name of 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid (CID 106177272) is 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid is O=C(O)c1ccc(NCCC2=CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid?
The InChIKey is RKPQRDVCBYGOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-14(18)12-6-5-11(9-13(12)16(19)20)15-8-7-10-3-1-2-4-10/h3,5-6,9,15H,1-2,4,7-8H2,(H,17,18).
What are the key properties of 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid?
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid has a molecular weight of 276.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 106177272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).