3-amino-4-(3-carboxyprop-1-enyl)benzoic acid

C11H11NO4 — CID 170483977

IUPAC3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1C=CCC(=O)O
InChIInChI=1S/C11H11NO4/c12-9-6-8(11(15)16)5-4-7(9)2-1-3-10(13)14/h1-2,4-6H,3,12H2,(H,13,14)(H,15,16)
InChIKeyFFNZTVGWJZKCNV-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.45
Rot. Bonds4

About 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid

3-amino-4-(3-carboxyprop-1-enyl)benzoic acid (PubChem CID 170483977) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
PubChem CID170483977
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1C=CCC(=O)O
InChIInChI=1S/C11H11NO4/c12-9-6-8(11(15)16)5-4-7(9)2-1-3-10(13)14/h1-2,4-6H,3,12H2,(H,13,14)(H,15,16)
InChIKeyFFNZTVGWJZKCNV-UHFFFAOYSA-N
XLogP1.45
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.45
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

4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 170484358
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
CID 69165191
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
4-(2-amino-4-chlorophenyl)but-3-enamide
CID 170797583
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid?
The IUPAC name of 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid (CID 170483977) is 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid?
The canonical SMILES for 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid is Nc1cc(C(=O)O)ccc1C=CCC(=O)O.
What is the InChIKey of 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid?
The InChIKey is FFNZTVGWJZKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c12-9-6-8(11(15)16)5-4-7(9)2-1-3-10(13)14/h1-2,4-6H,3,12H2,(H,13,14)(H,15,16).
What are the key properties of 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid?
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-carboxyprop-1-enyl)benzoic acid is sourced from PubChem (CID 170483977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).