2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid

C12H12BrClN2O3 — CID 107614616

IUPAC2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O3/c1-2-5-16(7-11(17)18)12(19)15-8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7H2,(H,15,19)(H,17,18)
InChIKeyCKDCMCXTDRSHHD-UHFFFAOYSA-N
MW347.60 g/mol
LogP3.21
Rot. Bonds5

About 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 107614616) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID107614616
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O3/c1-2-5-16(7-11(17)18)12(19)15-8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7H2,(H,15,19)(H,17,18)
InChIKeyCKDCMCXTDRSHHD-UHFFFAOYSA-N
XLogP3.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 53.21
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-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107792084
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 107614616) is 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is CKDCMCXTDRSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c1-2-5-16(7-11(17)18)12(19)15-8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 347.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 107614616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).