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

C12H14N2O4 — CID 63742260

IUPAC4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
SMILESC=CCNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H14N2O4/c1-3-6-13-12(17)14-9-7-8(11(15)16)4-5-10(9)18-2/h3-5,7H,1,6H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyUEESXDDTADZEIV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.70
Rot. Bonds5

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

4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid (PubChem CID 63742260) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
PubChem CID63742260
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
SMILESC=CCNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H14N2O4/c1-3-6-13-12(17)14-9-7-8(11(15)16)4-5-10(9)18-2/h3-5,7H,1,6H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyUEESXDDTADZEIV-UHFFFAOYSA-N
XLogP1.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
CID 63744645
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
CID 47375927
4-methoxy-3-(1,2-oxazol-5-ylmethylcarbamoylamino)benzoic acid
CID 106421198
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid (CID 63742260) is 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid is C=CCNC(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid?
The InChIKey is UEESXDDTADZEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-6-13-12(17)14-9-7-8(11(15)16)4-5-10(9)18-2/h3-5,7H,1,6H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid?
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63742260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).