4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid

C13H16BrN3O4 — CID 118434535

IUPAC4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-13(2,11(19)20)7-10(18)16-17-12(21)15-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyZHVMEMPOVDUVMW-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.10
Rot. Bonds4

About 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid

4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 118434535) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID118434535
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-13(2,11(19)20)7-10(18)16-17-12(21)15-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyZHVMEMPOVDUVMW-UHFFFAOYSA-N
XLogP2.10
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299830
1-(4-bromophenyl)-3-(3-phenylpropanoylamino)urea
CID 24818621
4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299927
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300088
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133632
1-(4-bromophenyl)-3-(4-ethyl-4-methyl-2-oxohexyl)urea
CID 158170936

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid (CID 118434535) is 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NNC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZHVMEMPOVDUVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-13(2,11(19)20)7-10(18)16-17-12(21)15-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 358.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 118434535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).