1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone

C14H18N2O5 — CID 90311204

IUPAC1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C)c1CCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-7-8-13(11(3)17)12(10(9)2)5-4-6-14(15(18)19)16(20)21/h7-8,14H,4-6H2,1-3H3
InChIKeyQRRXGGPFFVZPTH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.71
Rot. Bonds7

About 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone

1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone (PubChem CID 90311204) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone
PubChem CID90311204
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C)c1CCCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-7-8-13(11(3)17)12(10(9)2)5-4-6-14(15(18)19)16(20)21/h7-8,14H,4-6H2,1-3H3
InChIKeyQRRXGGPFFVZPTH-UHFFFAOYSA-N
XLogP2.71
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone?
The IUPAC name of 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone (CID 90311204) is 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone?
The canonical SMILES for 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone is CC(=O)c1ccc(C)c(C)c1CCCC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone?
The InChIKey is QRRXGGPFFVZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-7-8-13(11(3)17)12(10(9)2)5-4-6-14(15(18)19)16(20)21/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone?
1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone has a molecular weight of 294.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone is sourced from PubChem (CID 90311204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).