2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid

C12H11BrClNO3 — CID 106703905

IUPAC2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H11BrClNO3/c1-2-5-15(7-11(16)17)12(18)9-6-8(14)3-4-10(9)13/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyCEXVZYGQOWENGJ-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.82
Rot. Bonds5

About 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid

2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 106703905) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
PubChem CID106703905
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H11BrClNO3/c1-2-5-15(7-11(16)17)12(18)9-6-8(14)3-4-10(9)13/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyCEXVZYGQOWENGJ-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-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-bromo-5-chloro-N-cyclopentyl-N-prop-2-enylbenzamide
CID 103621937
2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 81454566
2-bromo-4-chloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 103860931
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-bromo-4-chloro-N-prop-2-enyl-N-propylbenzamide
CID 107988333
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
2-bromo-5-chloro-N,N-dipropylbenzamide
CID 78849542
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid (CID 106703905) is 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is CEXVZYGQOWENGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c1-2-5-15(7-11(16)17)12(18)9-6-8(14)3-4-10(9)13/h2-4,6H,1,5,7H2,(H,16,17).
What are the key properties of 2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid?
2-[(2-bromo-5-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-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 106703905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).