2-amino-4-propanoylbenzoic acid

C10H11NO3 — CID 119001727

IUPAC2-amino-4-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C10H11NO3/c1-2-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5H,2,11H2,1H3,(H,13,14)
InChIKeyJQNOTEHBMLUSCI-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-4-propanoylbenzoic acid

2-amino-4-propanoylbenzoic acid (PubChem CID 119001727) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-amino-4-propanoylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-propanoylbenzoic acid
PubChem CID119001727
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2-amino-4-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C10H11NO3/c1-2-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5H,2,11H2,1H3,(H,13,14)
InChIKeyJQNOTEHBMLUSCI-UHFFFAOYSA-N
XLogP1.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-propanoylbenzoate
CID 134648502
tris(2-aminoterephthalic acid);iron
CID 146020005
2-amino-4-ethanethioylbenzoic acid
CID 174647999
1-(2-amino-4-hydroxyphenyl)propan-1-one
CID 22282751
1-(4-aminophenyl)propan-1-one
CID 6270
2-amino-4-(2-aminoacetyl)benzamide
CID 150043769
1-(4-amino-3-ethenylphenyl)propan-1-one
CID 175309037
1-(3-amino-4-prop-2-enoxyphenyl)propan-1-one
CID 82064223
2-aminobenzoic acid;propanoic acid
CID 67067565
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
1-[4-[[2,4-di(propanoyl)phenyl]methyl]-3-propanoylphenyl]propan-1-one
CID 54068106

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-propanoylbenzoic acid?
The IUPAC name of 2-amino-4-propanoylbenzoic acid (CID 119001727) is 2-amino-4-propanoylbenzoic acid.
What is the SMILES notation for 2-amino-4-propanoylbenzoic acid?
The canonical SMILES for 2-amino-4-propanoylbenzoic acid is CCC(=O)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-propanoylbenzoic acid?
The InChIKey is JQNOTEHBMLUSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-2-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5H,2,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-propanoylbenzoic acid?
2-amino-4-propanoylbenzoic acid has a molecular weight of 193.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-propanoylbenzoic acid is sourced from PubChem (CID 119001727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).