2-amino-5-(4-hydroxybut-1-enyl)benzoic acid

C11H13NO3 — CID 170476973

IUPAC2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
SMILESNc1ccc(C=CCCO)cc1C(=O)O
InChIInChI=1S/C11H13NO3/c12-10-5-4-8(3-1-2-6-13)7-9(10)11(14)15/h1,3-5,7,13H,2,6,12H2,(H,14,15)
InChIKeyCJHQHPZHRSPOIV-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.36
Rot. Bonds4

About 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid

2-amino-5-(4-hydroxybut-1-enyl)benzoic acid (PubChem CID 170476973) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
PubChem CID170476973
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-amino-5-(4-hydroxybut-1-enyl)benzoic acid
SMILESNc1ccc(C=CCCO)cc1C(=O)O
InChIInChI=1S/C11H13NO3/c12-10-5-4-8(3-1-2-6-13)7-9(10)11(14)15/h1,3-5,7,13H,2,6,12H2,(H,14,15)
InChIKeyCJHQHPZHRSPOIV-UHFFFAOYSA-N
XLogP1.36
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetylsulfanylbut-1-enyl)-2-aminobenzoic acid
CID 170480540
2-hydroxy-5-(4-hydroxybut-1-enyl)benzamide
CID 170476987
3-amino-5-(4-hydroxybut-1-enyl)pyridine-2-carboxylic acid
CID 170476900
1-[2-amino-5-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455613
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048
2-aminobenzoic acid;(Z)-hex-3-en-1-ol
CID 170839985
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169458101
2-(4-methylphenyl)-4-pent-1-enylbenzoic acid
CID 54094546

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid?
The IUPAC name of 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid (CID 170476973) is 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid?
The canonical SMILES for 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid is Nc1ccc(C=CCCO)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid?
The InChIKey is CJHQHPZHRSPOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10-5-4-8(3-1-2-6-13)7-9(10)11(14)15/h1,3-5,7,13H,2,6,12H2,(H,14,15).
What are the key properties of 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid?
2-amino-5-(4-hydroxybut-1-enyl)benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-hydroxybut-1-enyl)benzoic acid is sourced from PubChem (CID 170476973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).