4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid

C16H21NO2 — CID 70590167

IUPAC4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2C/C=C/CCCCC2)cc1
InChIInChI=1S/C16H21NO2/c18-16(19)13-9-11-15(12-10-13)17-14-7-5-3-1-2-4-6-8-14/h3,5,9-12,14,17H,1-2,4,6-8H2,(H,18,19)/b5-3+
InChIKeyZJEWWUGBORPPAW-HWKANZROSA-N
MW259.35 g/mol
LogP4.08
Rot. Bonds3

About 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid

4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid (PubChem CID 70590167) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid
PubChem CID70590167
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2C/C=C/CCCCC2)cc1
InChIInChI=1S/C16H21NO2/c18-16(19)13-9-11-15(12-10-13)17-14-7-5-3-1-2-4-6-8-14/h3,5,9-12,14,17H,1-2,4,6-8H2,(H,18,19)/b5-3+
InChIKeyZJEWWUGBORPPAW-HWKANZROSA-N
XLogP4.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid?
The IUPAC name of 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid (CID 70590167) is 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid is O=C(O)c1ccc(NC2C/C=C/CCCCC2)cc1.
What is the InChIKey of 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid?
The InChIKey is ZJEWWUGBORPPAW-HWKANZROSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)13-9-11-15(12-10-13)17-14-7-5-3-1-2-4-6-8-14/h3,5,9-12,14,17H,1-2,4,6-8H2,(H,18,19)/b5-3+.
What are the key properties of 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid?
4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid has a molecular weight of 259.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-cyclonon-3-en-1-yl]amino]benzoic acid is sourced from PubChem (CID 70590167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).