4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid

C15H18N2O4 — CID 15995903

IUPAC4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O4/c18-15(19)12-6-7-13(14(10-12)17(20)21)16-9-8-11-4-2-1-3-5-11/h4,6-7,10,16H,1-3,5,8-9H2,(H,18,19)
InChIKeySRHYBNXVJLWXTE-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.60
Rot. Bonds6

About 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid

4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid (PubChem CID 15995903) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
PubChem CID15995903
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O4/c18-15(19)12-6-7-13(14(10-12)17(20)21)16-9-8-11-4-2-1-3-5-11/h4,6-7,10,16H,1-3,5,8-9H2,(H,18,19)
InChIKeySRHYBNXVJLWXTE-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid (CID 15995903) is 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid is O=C(O)c1ccc(NCCC2=CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
The InChIKey is SRHYBNXVJLWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-15(19)12-6-7-13(14(10-12)17(20)21)16-9-8-11-4-2-1-3-5-11/h4,6-7,10,16H,1-3,5,8-9H2,(H,18,19).
What are the key properties of 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid?
4-[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 4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 15995903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).