2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene

C12H11F2NO5 — CID 172713269

IUPAC2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
SMILES[2H]C(Oc1c(OC)cc(C=C[N+](=O)[O-])cc1OC)=C(F)F
InChIInChI=1S/C12H11F2NO5/c1-18-9-5-8(3-4-15(16)17)6-10(19-2)12(9)20-7-11(13)14/h3-7H,1-2H3/i7D
InChIKeyFNIFDIGCXGMZPT-WHRKIXHSSA-N
MW288.22 g/mol
LogP3.07
Rot. Bonds6

About 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene

2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene (PubChem CID 172713269) has the molecular formula C12H11F2NO5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene.

Molecular Properties

Compound Name2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
PubChem CID172713269
Molecular FormulaC12H11F2NO5
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
SMILES[2H]C(Oc1c(OC)cc(C=C[N+](=O)[O-])cc1OC)=C(F)F
InChIInChI=1S/C12H11F2NO5/c1-18-9-5-8(3-4-15(16)17)6-10(19-2)12(9)20-7-11(13)14/h3-7H,1-2H3/i7D
InChIKeyFNIFDIGCXGMZPT-WHRKIXHSSA-N
XLogP3.07
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol
CID 1494561
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
CID 19165970
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxy-5-[(E)-2-nitroethenyl]benzene
CID 1260860
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
CID 90916351
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048

Frequently Asked Questions

What is the IUPAC name of 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene?
The IUPAC name of 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene (CID 172713269) is 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene.
What is the SMILES notation for 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene?
The canonical SMILES for 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene is [2H]C(Oc1c(OC)cc(C=C[N+](=O)[O-])cc1OC)=C(F)F.
What is the InChIKey of 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene?
The InChIKey is FNIFDIGCXGMZPT-WHRKIXHSSA-N. The full InChI is InChI=1S/C12H11F2NO5/c1-18-9-5-8(3-4-15(16)17)6-10(19-2)12(9)20-7-11(13)14/h3-7H,1-2H3/i7D.
What are the key properties of 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene?
2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene has a molecular weight of 288.22 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene is sourced from PubChem (CID 172713269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).