5-(3-nitroanilino)-5-oxopentanoic acid

C11H12N2O5 — CID 736015

IUPAC5-(3-nitroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c14-10(5-2-6-11(15)16)12-8-3-1-4-9(7-8)13(17)18/h1,3-4,7H,2,5-6H2,(H,12,14)(H,15,16)
InChIKeyNZLOFCLTCZFBJU-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.79
Rot. Bonds6

About 5-(3-nitroanilino)-5-oxopentanoic acid

5-(3-nitroanilino)-5-oxopentanoic acid (PubChem CID 736015) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-(3-nitroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-nitroanilino)-5-oxopentanoic acid
PubChem CID736015
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name5-(3-nitroanilino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c14-10(5-2-6-11(15)16)12-8-3-1-4-9(7-8)13(17)18/h1,3-4,7H,2,5-6H2,(H,12,14)(H,15,16)
InChIKeyNZLOFCLTCZFBJU-UHFFFAOYSA-N
XLogP1.79
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-nitroanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(3-nitroanilino)-5-oxopentanoic acid (CID 736015) is 5-(3-nitroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-nitroanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(3-nitroanilino)-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-nitroanilino)-5-oxopentanoic acid?
The InChIKey is NZLOFCLTCZFBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-10(5-2-6-11(15)16)12-8-3-1-4-9(7-8)13(17)18/h1,3-4,7H,2,5-6H2,(H,12,14)(H,15,16).
What are the key properties of 5-(3-nitroanilino)-5-oxopentanoic acid?
5-(3-nitroanilino)-5-oxopentanoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 736015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).