4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid

C12H12BrCl2NO3 — CID 113428627

IUPAC4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1ccc(Br)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H12BrCl2NO3/c1-12(2,11(18)19)5-8(17)16-7-4-3-6(13)9(14)10(7)15/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySGDITQZCHPFUIF-UHFFFAOYSA-N
MW369.04 g/mol
LogP4.20
Rot. Bonds4

About 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 113428627) has the molecular formula C12H12BrCl2NO3 and a molecular weight of 369.04 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID113428627
Molecular FormulaC12H12BrCl2NO3
Molecular Weight369.04 g/mol
Exact Mass366.94
IUPAC Name4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1ccc(Br)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C12H12BrCl2NO3/c1-12(2,11(18)19)5-8(17)16-7-4-3-6(13)9(14)10(7)15/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySGDITQZCHPFUIF-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.04
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,3-dichlorophenyl)-2-(methylamino)acetamide
CID 107790226
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 81279958
N-(4-bromo-2,3-dichlorophenyl)-3-(ethylamino)propanamide
CID 107790244
N-(4-bromo-2,3-dichlorophenyl)-2-(ethylamino)-2-methylpropanamide
CID 114001853
4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302251
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302439
4-[(4-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 83165894
3-amino-N-(4-bromo-2,3-dichlorophenyl)pentanamide
CID 114001852

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 113428627) is 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1ccc(Br)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is SGDITQZCHPFUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO3/c1-12(2,11(18)19)5-8(17)16-7-4-3-6(13)9(14)10(7)15/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 369.04 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 113428627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).