4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H16BrNO3 — CID 76993043

IUPAC4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-9(10(2)14(18)19)13(17)16(3)8-11-6-4-5-7-12(11)15/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyKPZWVTFPVBNYGT-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.83
Rot. Bonds4

About 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993043) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993043
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-9(10(2)14(18)19)13(17)16(3)8-11-6-4-5-7-12(11)15/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyKPZWVTFPVBNYGT-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
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CID 16769580
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CID 55833713
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638488
(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 55167727
5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61420483
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
2-amino-N-[(2-bromophenyl)methyl]-N-methylbenzamide
CID 55028935
N-[(2-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 55102721
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
N-[(2-bromophenyl)methyl]-2,6-dichloro-N-methylbenzamide
CID 60630835

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993043) is 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KPZWVTFPVBNYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(10(2)14(18)19)13(17)16(3)8-11-6-4-5-7-12(11)15/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).