3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one

C16H16N2O4 — CID 877418

IUPAC3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one
SMILESCOc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O4/c1-22-15-7-3-5-13(11-15)17-9-8-16(19)12-4-2-6-14(10-12)18(20)21/h2-7,10-11,17H,8-9H2,1H3
InChIKeyZBVCNQAFVKYWNM-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.29
Rot. Bonds7

About 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one

3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one (PubChem CID 877418) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one
PubChem CID877418
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one
SMILESCOc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O4/c1-22-15-7-3-5-13(11-15)17-9-8-16(19)12-4-2-6-14(10-12)18(20)21/h2-7,10-11,17H,8-9H2,1H3
InChIKeyZBVCNQAFVKYWNM-UHFFFAOYSA-N
XLogP3.29
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one (CID 877418) is 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one is COc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one?
The InChIKey is ZBVCNQAFVKYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-22-15-7-3-5-13(11-15)17-9-8-16(19)12-4-2-6-14(10-12)18(20)21/h2-7,10-11,17H,8-9H2,1H3.
What are the key properties of 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one?
3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one has a molecular weight of 300.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 877418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).