2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane

C11H14BrNO3 — CID 145068790

IUPAC2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
SMILESCC.O=C(O)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO3.C2H6/c10-7-3-1-6(2-4-7)5-11-8(12)9(13)14;1-2/h1-4H,5H2,(H,11,12)(H,13,14);1-2H3
InChIKeyUBOUQNRPTFOVBZ-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.18
Rot. Bonds2

About 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane

2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane (PubChem CID 145068790) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
PubChem CID145068790
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
SMILESCC.O=C(O)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO3.C2H6/c10-7-3-1-6(2-4-7)5-11-8(12)9(13)14;1-2/h1-4H,5H2,(H,11,12)(H,13,14);1-2H3
InChIKeyUBOUQNRPTFOVBZ-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[[4-(bromomethyl)phenyl]methyl]-2-(4-bromophenyl)acetamide
CID 107233703
N-[(4-bromophenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 104936890
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
N-[(4-bromophenyl)methyl]-3-hydroxypropanamide
CID 115138976
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane?
The IUPAC name of 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane (CID 145068790) is 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane.
What is the SMILES notation for 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane?
The canonical SMILES for 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane is CC.O=C(O)C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane?
The InChIKey is UBOUQNRPTFOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3.C2H6/c10-7-3-1-6(2-4-7)5-11-8(12)9(13)14;1-2/h1-4H,5H2,(H,11,12)(H,13,14);1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane?
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane has a molecular weight of 288.14 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane is sourced from PubChem (CID 145068790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).