2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid

C15H18N2O4 — CID 107853612

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCCC1=CCCCC1
InChIInChI=1S/C15H18N2O4/c18-15(19)12-7-4-8-13(17(20)21)14(12)16-10-9-11-5-2-1-3-6-11/h4-5,7-8,16H,1-3,6,9-10H2,(H,18,19)
InChIKeyOSZHPPVJWHINQF-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.60
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid

2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid (PubChem CID 107853612) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
PubChem CID107853612
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1NCCC1=CCCCC1
InChIInChI=1S/C15H18N2O4/c18-15(19)12-7-4-8-13(17(20)21)14(12)16-10-9-11-5-2-1-3-6-11/h4-5,7-8,16H,1-3,6,9-10H2,(H,18,19)
InChIKeyOSZHPPVJWHINQF-UHFFFAOYSA-N
XLogP3.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.60
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

4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 805384
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
N-[2-(cyclohexen-1-yl)ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 126032316
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078
2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858434
N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine
CID 106177604
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid (CID 107853612) is 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1NCCC1=CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
The InChIKey is OSZHPPVJWHINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-15(19)12-7-4-8-13(17(20)21)14(12)16-10-9-11-5-2-1-3-6-11/h4-5,7-8,16H,1-3,6,9-10H2,(H,18,19).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 107853612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).