2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid

C13H15NO4 — CID 167742474

IUPAC2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H15NO4/c1-4-5-18-13(17)14-11-7-8(2)6-10(9(11)3)12(15)16/h4,6-7H,1,5H2,2-3H3,(H,14,17)(H,15,16)
InChIKeyZTKXAAZJXIHZOT-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.74
Rot. Bonds4

About 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid

2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid (PubChem CID 167742474) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
PubChem CID167742474
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1cc(C)cc(C(=O)O)c1C
InChIInChI=1S/C13H15NO4/c1-4-5-18-13(17)14-11-7-8(2)6-10(9(11)3)12(15)16/h4,6-7H,1,5H2,2-3H3,(H,14,17)(H,15,16)
InChIKeyZTKXAAZJXIHZOT-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
prop-2-enyl N-(2-iodo-4-methylphenyl)carbamate
CID 6426310
2-fluoro-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 144752286
5-phenoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 167736844
6-methyl-3-(prop-2-enoxycarbonylamino)pyridine-2-carboxylic acid
CID 68819422
2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 166000576
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
CID 174441448
prop-2-enyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745022
4-(hydroxymethyl)-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167734701
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
4-(4-methylpyrazol-1-yl)-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167739907
5-(prop-2-enoxycarbonylamino)-2-prop-2-enoxycarbonyloxybenzoic acid
CID 139741129

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid (CID 167742474) is 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid is C=CCOC(=O)Nc1cc(C)cc(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is ZTKXAAZJXIHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-5-18-13(17)14-11-7-8(2)6-10(9(11)3)12(15)16/h4,6-7H,1,5H2,2-3H3,(H,14,17)(H,15,16).
What are the key properties of 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 167742474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).