2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid

C13H15NO5 — CID 166000576

IUPAC2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1c(C)ccc(C(=O)O)c1OC
InChIInChI=1S/C13H15NO5/c1-4-7-19-13(17)14-10-8(2)5-6-9(12(15)16)11(10)18-3/h4-6H,1,7H2,2-3H3,(H,14,17)(H,15,16)
InChIKeyFGFVJQXQQQSXOZ-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.44
Rot. Bonds5

About 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid

2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid (PubChem CID 166000576) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid
PubChem CID166000576
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid
SMILESC=CCOC(=O)Nc1c(C)ccc(C(=O)O)c1OC
InChIInChI=1S/C13H15NO5/c1-4-7-19-13(17)14-10-8(2)5-6-9(12(15)16)11(10)18-3/h4-6H,1,7H2,2-3H3,(H,14,17)(H,15,16)
InChIKeyFGFVJQXQQQSXOZ-UHFFFAOYSA-N
XLogP2.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 167742474
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
prop-2-enyl N-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)carbamate
CID 14075600
2-fluoro-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 144752286
carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid
CID 69031457
1-(2-methoxy-3,4-dimethylphenyl)-2-(prop-2-enylamino)ethanone
CID 103434889
6-methyl-3-(prop-2-enoxycarbonylamino)pyridine-2-carboxylic acid
CID 68819422
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
prop-2-enyl N-(5-methylthiophen-2-yl)carbamate
CID 21064928
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
4-methyl-3-(prop-2-enoylamino)phthalic acid
CID 141176848
2-amino-3-methoxyterephthalic acid
CID 132516468

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid (CID 166000576) is 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid is C=CCOC(=O)Nc1c(C)ccc(C(=O)O)c1OC.
What is the InChIKey of 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is FGFVJQXQQQSXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-4-7-19-13(17)14-10-8(2)5-6-9(12(15)16)11(10)18-3/h4-6H,1,7H2,2-3H3,(H,14,17)(H,15,16).
What are the key properties of 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid?
2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 166000576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).