2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone

C17H16N2O4 — CID 2378398

IUPAC2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O4/c1-11-6-7-14(9-16(11)19(22)23)17(21)10-18-15-5-3-4-13(8-15)12(2)20/h3-9,18H,10H2,1-2H3
InChIKeyCFSIUCUAKXALAO-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.40
Rot. Bonds6

About 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone

2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 2378398) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID2378398
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O4/c1-11-6-7-14(9-16(11)19(22)23)17(21)10-18-15-5-3-4-13(8-15)12(2)20/h3-9,18H,10H2,1-2H3
InChIKeyCFSIUCUAKXALAO-UHFFFAOYSA-N
XLogP3.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.40
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 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone (CID 2378398) is 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone is CC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is CFSIUCUAKXALAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-6-7-14(9-16(11)19(22)23)17(21)10-18-15-5-3-4-13(8-15)12(2)20/h3-9,18H,10H2,1-2H3.
What are the key properties of 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone?
2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 312.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 2378398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).