(N-(3-nitrobenzoyl)anilino) acetate

C15H12N2O5 — CID 132609377

IUPAC(N-(3-nitrobenzoyl)anilino) acetate
SMILESCC(=O)ON(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H12N2O5/c1-11(18)22-16(13-7-3-2-4-8-13)15(19)12-6-5-9-14(10-12)17(20)21/h2-10H,1H3
InChIKeyAFLAWJOHBJLEQD-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.72
Rot. Bonds3

About (N-(3-nitrobenzoyl)anilino) acetate

(N-(3-nitrobenzoyl)anilino) acetate (PubChem CID 132609377) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is (N-(3-nitrobenzoyl)anilino) acetate.

Molecular Properties

Compound Name(N-(3-nitrobenzoyl)anilino) acetate
PubChem CID132609377
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name(N-(3-nitrobenzoyl)anilino) acetate
SMILESCC(=O)ON(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H12N2O5/c1-11(18)22-16(13-7-3-2-4-8-13)15(19)12-6-5-9-14(10-12)17(20)21/h2-10H,1H3
InChIKeyAFLAWJOHBJLEQD-UHFFFAOYSA-N
XLogP2.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (N-(3-nitrobenzoyl)anilino) acetate?
The IUPAC name of (N-(3-nitrobenzoyl)anilino) acetate (CID 132609377) is (N-(3-nitrobenzoyl)anilino) acetate.
What is the SMILES notation for (N-(3-nitrobenzoyl)anilino) acetate?
The canonical SMILES for (N-(3-nitrobenzoyl)anilino) acetate is CC(=O)ON(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (N-(3-nitrobenzoyl)anilino) acetate?
The InChIKey is AFLAWJOHBJLEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-11(18)22-16(13-7-3-2-4-8-13)15(19)12-6-5-9-14(10-12)17(20)21/h2-10H,1H3.
What are the key properties of (N-(3-nitrobenzoyl)anilino) acetate?
(N-(3-nitrobenzoyl)anilino) acetate has a molecular weight of 300.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-(3-nitrobenzoyl)anilino) acetate is sourced from PubChem (CID 132609377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).