2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid

C12H12BrNO3 — CID 79263284

IUPAC2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO3/c1-2-6-14(8-11(15)16)12(17)9-4-3-5-10(13)7-9/h2-5,7H,1,6,8H2,(H,15,16)
InChIKeyZLRWKKWILSHWHS-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.16
Rot. Bonds5

About 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid

2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 79263284) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
PubChem CID79263284
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO3/c1-2-6-14(8-11(15)16)12(17)9-4-3-5-10(13)7-9/h2-5,7H,1,6,8H2,(H,15,16)
InChIKeyZLRWKKWILSHWHS-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.16
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-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264054
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
2-[(4-ethoxy-3-methoxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264534
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79264548
3-bromo-5-methyl-N,N-bis(prop-2-enyl)benzamide
CID 104851837
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid (CID 79263284) is 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is ZLRWKKWILSHWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-6-14(8-11(15)16)12(17)9-4-3-5-10(13)7-9/h2-5,7H,1,6,8H2,(H,15,16).
What are the key properties of 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid?
2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 298.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).