3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid

C13H15NO4 — CID 86052067

IUPAC3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid
SMILESC=CCON(CC)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-3-8-18-14(4-2)12(15)10-6-5-7-11(9-10)13(16)17/h3,5-7,9H,1,4,8H2,2H3,(H,16,17)
InChIKeyPBBFVQNHFUALMI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.96
Rot. Bonds6

About 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid

3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid (PubChem CID 86052067) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid
PubChem CID86052067
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid
SMILESC=CCON(CC)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-3-8-18-14(4-2)12(15)10-6-5-7-11(9-10)13(16)17/h3,5-7,9H,1,4,8H2,2H3,(H,16,17)
InChIKeyPBBFVQNHFUALMI-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
CID 173419635
sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide
CID 161476314
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
benzene-1,3-dicarboxylic acid;styrene
CID 159798879

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid?
The IUPAC name of 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid (CID 86052067) is 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid?
The canonical SMILES for 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid is C=CCON(CC)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid?
The InChIKey is PBBFVQNHFUALMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-8-18-14(4-2)12(15)10-6-5-7-11(9-10)13(16)17/h3,5-7,9H,1,4,8H2,2H3,(H,16,17).
What are the key properties of 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid?
3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid is sourced from PubChem (CID 86052067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).