3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid

C13H15NO3 — CID 169465735

IUPAC3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
SMILESCC(=O)NCC=Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H15NO3/c1-9-11(6-4-8-14-10(2)15)5-3-7-12(9)13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGZBCXZYMYDNIHY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.84
Rot. Bonds4

About 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid

3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid (PubChem CID 169465735) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
PubChem CID169465735
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
SMILESCC(=O)NCC=Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H15NO3/c1-9-11(6-4-8-14-10(2)15)5-3-7-12(9)13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGZBCXZYMYDNIHY-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
CID 170488958
N-[3-(2-amino-3-methylphenyl)prop-2-enyl]acetamide
CID 169465158
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
N-(3-naphthalen-1-ylprop-2-enyl)acetamide
CID 169465612
4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
CID 169466002
N-[3-(3-fluoro-2-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465029
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
CID 169466339
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
N-[3-(2-amino-3-pyridinyl)prop-2-enyl]acetamide
CID 169464873
N-(3-quinolin-5-ylprop-2-enyl)acetamide
CID 169465651
N-[3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 169465048

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid?
The IUPAC name of 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid (CID 169465735) is 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid is CC(=O)NCC=Cc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid?
The InChIKey is GZBCXZYMYDNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-11(6-4-8-14-10(2)15)5-3-7-12(9)13(16)17/h3-7H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid?
3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid is sourced from PubChem (CID 169465735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).