2-[3-(difluoromethoxy)-2-nitrophenyl]propanal

C10H9F2NO4 — CID 134639737

IUPAC2-[3-(difluoromethoxy)-2-nitrophenyl]propanal
SMILESCC(C=O)c1cccc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO4/c1-6(5-14)7-3-2-4-8(17-10(11)12)9(7)13(15)16/h2-6,10H,1H3
InChIKeyLQIUVYLGHIHZDD-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.50
Rot. Bonds5

About 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal

2-[3-(difluoromethoxy)-2-nitrophenyl]propanal (PubChem CID 134639737) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-2-nitrophenyl]propanal
PubChem CID134639737
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name2-[3-(difluoromethoxy)-2-nitrophenyl]propanal
SMILESCC(C=O)c1cccc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO4/c1-6(5-14)7-3-2-4-8(17-10(11)12)9(7)13(15)16/h2-6,10H,1H3
InChIKeyLQIUVYLGHIHZDD-UHFFFAOYSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(3-methoxy-2-nitrophenyl)propanal
CID 134639975
1-(difluoromethoxy)-3-ethenyl-2-nitrobenzene
CID 118269421
2-[2-(difluoromethoxy)-6-ethoxyphenyl]propanal
CID 134639459
1-fluoro-2-nitro-3-propan-2-yloxybenzene
CID 53255569
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
1-fluoro-2-nitro-3-(1-phenylethoxy)benzene
CID 62664890
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
2-[2-(difluoromethoxy)-5-sulfanylphenyl]propanal
CID 134639707
CID 162601038
CID 162601038
1-[[2-(difluoromethoxy)phenyl]methoxy]-3-methyl-2-nitrobenzene
CID 112828246
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
(E)-2-[2-(difluoromethoxy)-6-nitrophenyl]-N,N-dimethylethenamine
CID 88921202

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal?
The IUPAC name of 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal (CID 134639737) is 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal.
What is the SMILES notation for 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal?
The canonical SMILES for 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal is CC(C=O)c1cccc(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal?
The InChIKey is LQIUVYLGHIHZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-6(5-14)7-3-2-4-8(17-10(11)12)9(7)13(15)16/h2-6,10H,1H3.
What are the key properties of 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal?
2-[3-(difluoromethoxy)-2-nitrophenyl]propanal has a molecular weight of 245.18 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-2-nitrophenyl]propanal is sourced from PubChem (CID 134639737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).