1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone

C10H9F2NO4 — CID 171032231

IUPAC1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone
SMILESCC(=O)c1c([N+](=O)[O-])ccc(C)c1OC(F)F
InChIInChI=1S/C10H9F2NO4/c1-5-3-4-7(13(15)16)8(6(2)14)9(5)17-10(11)12/h3-4,10H,1-2H3
InChIKeyVJGAFNMMHRWHNM-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone

1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone (PubChem CID 171032231) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone
PubChem CID171032231
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone
SMILESCC(=O)c1c([N+](=O)[O-])ccc(C)c1OC(F)F
InChIInChI=1S/C10H9F2NO4/c1-5-3-4-7(13(15)16)8(6(2)14)9(5)17-10(11)12/h3-4,10H,1-2H3
InChIKeyVJGAFNMMHRWHNM-UHFFFAOYSA-N
XLogP2.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[2-chloro-3-(difluoromethoxy)-6-nitrophenyl]ethanone
CID 171006554
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
1-[2-(difluoromethoxy)-6-iodo-3-methylphenyl]ethanone
CID 131616291
3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
CID 171025020
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
CID 135743532
1-[2-amino-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171027157
1-[2-chloro-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006355
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone (CID 171032231) is 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone is CC(=O)c1c([N+](=O)[O-])ccc(C)c1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone?
The InChIKey is VJGAFNMMHRWHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-5-3-4-7(13(15)16)8(6(2)14)9(5)17-10(11)12/h3-4,10H,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone?
1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone has a molecular weight of 245.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone is sourced from PubChem (CID 171032231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).