5-(2-bromo-N-methylanilino)-5-oxopentanoic acid

C12H14BrNO3 — CID 115163855

IUPAC5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
SMILESCN(C(=O)CCCC(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-14(10-6-3-2-5-9(10)13)11(15)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyPVTHNKWLEBMCDB-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.67
Rot. Bonds5

About 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid

5-(2-bromo-N-methylanilino)-5-oxopentanoic acid (PubChem CID 115163855) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
PubChem CID115163855
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
SMILESCN(C(=O)CCCC(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-14(10-6-3-2-5-9(10)13)11(15)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyPVTHNKWLEBMCDB-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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5-(5-bromo-N,2-dimethylanilino)-5-oxopentanoic acid
CID 115163850
N-(2-bromophenyl)-2-cyano-N-methylacetamide
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3-amino-N-(2-bromophenyl)-N-methylbutanamide
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3-(2-bromo-N-propanoylanilino)propanoic acid
CID 82320597
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
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3-(2-bromo-N-methylsulfonylanilino)propanoic acid
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4-chloro-N-methyl-N-phenylbutanamide
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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid (CID 115163855) is 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid is CN(C(=O)CCCC(=O)O)c1ccccc1Br.
What is the InChIKey of 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid?
The InChIKey is PVTHNKWLEBMCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-14(10-6-3-2-5-9(10)13)11(15)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid?
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-N-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 115163855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).