2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene

C11H11F2NO3 — CID 129283983

IUPAC2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene
SMILESC=C(C)COc1ccc([N+](=O)[O-])c(C(F)F)c1
InChIInChI=1S/C11H11F2NO3/c1-7(2)6-17-8-3-4-10(14(15)16)9(5-8)11(12)13/h3-5,11H,1,6H2,2H3
InChIKeyJOIXRWNSWYCMOD-UHFFFAOYSA-N
MW243.21 g/mol
LogP3.49
Rot. Bonds5

About 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene

2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene (PubChem CID 129283983) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene
PubChem CID129283983
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene
SMILESC=C(C)COc1ccc([N+](=O)[O-])c(C(F)F)c1
InChIInChI=1S/C11H11F2NO3/c1-7(2)6-17-8-3-4-10(14(15)16)9(5-8)11(12)13/h3-5,11H,1,6H2,2H3
InChIKeyJOIXRWNSWYCMOD-UHFFFAOYSA-N
XLogP3.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
1-[2-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 107719530
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
5-(2-methylprop-2-enoxy)-1H-indole
CID 80641089
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene?
The IUPAC name of 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene (CID 129283983) is 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene.
What is the SMILES notation for 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene?
The canonical SMILES for 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene is C=C(C)COc1ccc([N+](=O)[O-])c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene?
The InChIKey is JOIXRWNSWYCMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-7(2)6-17-8-3-4-10(14(15)16)9(5-8)11(12)13/h3-5,11H,1,6H2,2H3.
What are the key properties of 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene?
2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene has a molecular weight of 243.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(2-methylprop-2-enoxy)-1-nitrobenzene is sourced from PubChem (CID 129283983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).