4-methoxy-3-(prop-2-enoylamino)benzoic acid

C11H11NO4 — CID 63742238

IUPAC4-methoxy-3-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C11H11NO4/c1-3-10(13)12-8-6-7(11(14)15)4-5-9(8)16-2/h3-6H,1H2,2H3,(H,12,13)(H,14,15)
InChIKeyCHOBZGBFVVOEJR-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.52
Rot. Bonds4

About 4-methoxy-3-(prop-2-enoylamino)benzoic acid

4-methoxy-3-(prop-2-enoylamino)benzoic acid (PubChem CID 63742238) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-methoxy-3-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(prop-2-enoylamino)benzoic acid
PubChem CID63742238
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-methoxy-3-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C11H11NO4/c1-3-10(13)12-8-6-7(11(14)15)4-5-9(8)16-2/h3-6H,1H2,2H3,(H,12,13)(H,14,15)
InChIKeyCHOBZGBFVVOEJR-UHFFFAOYSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-[(5-carboxy-2-methoxyphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 53269765
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686572
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxybenzoic acid
CID 63742413
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
CID 63743950
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(prop-2-enoylamino)benzoic acid (CID 63742238) is 4-methoxy-3-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-(prop-2-enoylamino)benzoic acid?
The InChIKey is CHOBZGBFVVOEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-10(13)12-8-6-7(11(14)15)4-5-9(8)16-2/h3-6H,1H2,2H3,(H,12,13)(H,14,15).
What are the key properties of 4-methoxy-3-(prop-2-enoylamino)benzoic acid?
4-methoxy-3-(prop-2-enoylamino)benzoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 63742238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).