5-(4-bromoanilino)-5-oxopentanoic acid

C11H12BrNO3 — CID 766425

IUPAC5-(4-bromoanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c12-8-4-6-9(7-5-8)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)
InChIKeyURJWVBCPUDLMBH-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.64
Rot. Bonds5

About 5-(4-bromoanilino)-5-oxopentanoic acid

5-(4-bromoanilino)-5-oxopentanoic acid (PubChem CID 766425) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-(4-bromoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-bromoanilino)-5-oxopentanoic acid
PubChem CID766425
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name5-(4-bromoanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c12-8-4-6-9(7-5-8)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)
InChIKeyURJWVBCPUDLMBH-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromoanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-bromoanilino)-5-oxopentanoic acid (CID 766425) is 5-(4-bromoanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-bromoanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-bromoanilino)-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromoanilino)-5-oxopentanoic acid?
The InChIKey is URJWVBCPUDLMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-8-4-6-9(7-5-8)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16).
What are the key properties of 5-(4-bromoanilino)-5-oxopentanoic acid?
5-(4-bromoanilino)-5-oxopentanoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 766425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).