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

C12H11BrClNO3 — CID 81290807

IUPAC2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H11BrClNO3/c1-2-5-15(7-11(16)17)12(18)8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyGZZNFSUVUDWXPU-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.82
Rot. Bonds5

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

2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 81290807) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
PubChem CID81290807
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H11BrClNO3/c1-2-5-15(7-11(16)17)12(18)8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyGZZNFSUVUDWXPU-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
CID 79263284
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
2-[(4-ethoxy-3-methoxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264534
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid (CID 81290807) is 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is GZZNFSUVUDWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c1-2-5-15(7-11(16)17)12(18)8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7H2,(H,16,17).
What are the key properties of 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid?
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 332.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 81290807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).