2-aminobenzoic acid;(Z)-hex-3-en-1-ol

C13H19NO3 — CID 170839985

IUPAC2-aminobenzoic acid;(Z)-hex-3-en-1-ol
SMILESCC/C=C\CCO.Nc1ccccc1C(=O)O
InChIInChI=1S/C7H7NO2.C6H12O/c8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-5-6-7/h1-4H,8H2,(H,9,10);3-4,7H,2,5-6H2,1H3/b;4-3-
InChIKeyVHTKVIQKFXTZDQ-QGAMPUOQSA-N
MW237.30 g/mol
LogP2.30
Rot. Bonds4

About 2-aminobenzoic acid;(Z)-hex-3-en-1-ol

2-aminobenzoic acid;(Z)-hex-3-en-1-ol (PubChem CID 170839985) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-aminobenzoic acid;(Z)-hex-3-en-1-ol.

Molecular Properties

Compound Name2-aminobenzoic acid;(Z)-hex-3-en-1-ol
PubChem CID170839985
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-aminobenzoic acid;(Z)-hex-3-en-1-ol
SMILESCC/C=C\CCO.Nc1ccccc1C(=O)O
InChIInChI=1S/C7H7NO2.C6H12O/c8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-5-6-7/h1-4H,8H2,(H,9,10);3-4,7H,2,5-6H2,1H3/b;4-3-
InChIKeyVHTKVIQKFXTZDQ-QGAMPUOQSA-N
XLogP2.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-hex-3-en-1-ol;2-hydroxybenzoic acid
CID 174957389
2-aminobenzoic acid;propanoic acid
CID 67067565
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;hydrate
CID 70144361
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
2-aminobenzoic acid;urea
CID 158027537
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
2-but-1-enylbenzoic acid
CID 66860810
2-aminobenzoic acid;2-aminophenol
CID 23062986
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476973

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;(Z)-hex-3-en-1-ol?
The IUPAC name of 2-aminobenzoic acid;(Z)-hex-3-en-1-ol (CID 170839985) is 2-aminobenzoic acid;(Z)-hex-3-en-1-ol.
What is the SMILES notation for 2-aminobenzoic acid;(Z)-hex-3-en-1-ol?
The canonical SMILES for 2-aminobenzoic acid;(Z)-hex-3-en-1-ol is CC/C=C\CCO.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;(Z)-hex-3-en-1-ol?
The InChIKey is VHTKVIQKFXTZDQ-QGAMPUOQSA-N. The full InChI is InChI=1S/C7H7NO2.C6H12O/c8-6-4-2-1-3-5(6)7(9)10;1-2-3-4-5-6-7/h1-4H,8H2,(H,9,10);3-4,7H,2,5-6H2,1H3/b;4-3-.
What are the key properties of 2-aminobenzoic acid;(Z)-hex-3-en-1-ol?
2-aminobenzoic acid;(Z)-hex-3-en-1-ol has a molecular weight of 237.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;(Z)-hex-3-en-1-ol is sourced from PubChem (CID 170839985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).