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

C11H11FN2O3 — CID 55158299

IUPAC3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
SMILESC=CCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FN2O3/c1-2-5-13-11(17)14-9-4-3-7(10(15)16)6-8(9)12/h2-4,6H,1,5H2,(H,15,16)(H2,13,14,17)
InChIKeyTZWOKQMNQFQJFX-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.83
Rot. Bonds4

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

3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid (PubChem CID 55158299) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
PubChem CID55158299
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
SMILESC=CCNC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FN2O3/c1-2-5-13-11(17)14-9-4-3-7(10(15)16)6-8(9)12/h2-4,6H,1,5H2,(H,15,16)(H2,13,14,17)
InChIKeyTZWOKQMNQFQJFX-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
4-(2-ethoxyethylcarbamoylamino)-3-fluorobenzoic acid
CID 63190066
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848
4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
CID 63190194
5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61193523
3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
3-fluoro-4-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63188123
3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
1-prop-2-enyl-3-[2-(trifluoromethyl)phenyl]urea
CID 52591377

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid?
The IUPAC name of 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid (CID 55158299) is 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid is C=CCNC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid?
The InChIKey is TZWOKQMNQFQJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-2-5-13-11(17)14-9-4-3-7(10(15)16)6-8(9)12/h2-4,6H,1,5H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid?
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid is sourced from PubChem (CID 55158299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).