1-(3,4-dinitrophenyl)-4-methoxybutan-1-one

C11H12N2O6 — CID 162135365

IUPAC1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-19-6-2-3-11(14)8-4-5-9(12(15)16)10(7-8)13(17)18/h4-5,7H,2-3,6H2,1H3
InChIKeyFCSGIUQOXHAIES-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.11
Rot. Bonds7

About 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one

1-(3,4-dinitrophenyl)-4-methoxybutan-1-one (PubChem CID 162135365) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
PubChem CID162135365
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-19-6-2-3-11(14)8-4-5-9(12(15)16)10(7-8)13(17)18/h4-5,7H,2-3,6H2,1H3
InChIKeyFCSGIUQOXHAIES-UHFFFAOYSA-N
XLogP2.11
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one (CID 162135365) is 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one is COCCCC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one?
The InChIKey is FCSGIUQOXHAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-19-6-2-3-11(14)8-4-5-9(12(15)16)10(7-8)13(17)18/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one?
1-(3,4-dinitrophenyl)-4-methoxybutan-1-one has a molecular weight of 268.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dinitrophenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 162135365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).