[(Z)-hex-3-enyl] 2-aminobenzoate

C13H17NO2 — CID 5372353

IUPAC[(Z)-hex-3-enyl] 2-aminobenzoate
SMILESCC/C=C\CCOC(=O)c1ccccc1N
InChIInChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-
InChIKeyVZWCCPAVZNSCEO-ARJAWSKDSA-N
MW219.28 g/mol
LogP2.78
Rot. Bonds5

About [(Z)-hex-3-enyl] 2-aminobenzoate

[(Z)-hex-3-enyl] 2-aminobenzoate (PubChem CID 5372353) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] 2-aminobenzoate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] 2-aminobenzoate
PubChem CID5372353
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(Z)-hex-3-enyl] 2-aminobenzoate
SMILESCC/C=C\CCOC(=O)c1ccccc1N
InChIInChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-
InChIKeyVZWCCPAVZNSCEO-ARJAWSKDSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] 2-aminobenzoate?
The IUPAC name of [(Z)-hex-3-enyl] 2-aminobenzoate (CID 5372353) is [(Z)-hex-3-enyl] 2-aminobenzoate.
What is the SMILES notation for [(Z)-hex-3-enyl] 2-aminobenzoate?
The canonical SMILES for [(Z)-hex-3-enyl] 2-aminobenzoate is CC/C=C\CCOC(=O)c1ccccc1N.
What is the InChIKey of [(Z)-hex-3-enyl] 2-aminobenzoate?
The InChIKey is VZWCCPAVZNSCEO-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-.
What are the key properties of [(Z)-hex-3-enyl] 2-aminobenzoate?
[(Z)-hex-3-enyl] 2-aminobenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] 2-aminobenzoate is sourced from PubChem (CID 5372353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).