2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid

C12H12ClFN2O3 — CID 79277035

IUPAC2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H12ClFN2O3/c1-2-5-16(7-11(17)18)12(19)15-10-6-8(13)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,15,19)(H,17,18)
InChIKeyHQAHBJNXRILORW-UHFFFAOYSA-N
MW286.69 g/mol
LogP2.58
Rot. Bonds5

About 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79277035) has the molecular formula C12H12ClFN2O3 and a molecular weight of 286.69 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID79277035
Molecular FormulaC12H12ClFN2O3
Molecular Weight286.69 g/mol
Exact Mass286.05
IUPAC Name2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H12ClFN2O3/c1-2-5-16(7-11(17)18)12(19)15-10-6-8(13)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,15,19)(H,17,18)
InChIKeyHQAHBJNXRILORW-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 82819343
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423865
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79270854
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
N-(4-chloro-2-methylphenyl)-N',N'-bis(prop-2-enyl)oxamide
CID 108516758
3-(5-chloro-2-fluorophenyl)-1,1-dimethylurea
CID 112684763

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 79277035) is 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is HQAHBJNXRILORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3/c1-2-5-16(7-11(17)18)12(19)15-10-6-8(13)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 286.69 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).