4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene

C10H11NO4 — CID 90916351

IUPAC4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
SMILES[2H]C([2H])([2H])Oc1ccc(C=C[N+](=O)[O-])cc1OC([2H])([2H])[2H]
InChIInChI=1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3/i1D3,2D3
InChIKeySYJMYDMKPSZMSB-WFGJKAKNSA-N
MW215.24 g/mol
LogP1.95
Rot. Bonds6

About 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene

4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene (PubChem CID 90916351) has the molecular formula C10H11NO4 and a molecular weight of 215.24 g/mol. Its IUPAC name is 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene.

Molecular Properties

Compound Name4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
PubChem CID90916351
Molecular FormulaC10H11NO4
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
SMILES[2H]C([2H])([2H])Oc1ccc(C=C[N+](=O)[O-])cc1OC([2H])([2H])[2H]
InChIInChI=1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3/i1D3,2D3
InChIKeySYJMYDMKPSZMSB-WFGJKAKNSA-N
XLogP1.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.95
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-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
3,4-bis(trideuteriomethoxy)benzaldehyde
CID 56933525
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
1-methoxy-2-[(4-methoxyphenyl)methoxy]-4-[(E)-2-nitroethenyl]benzene
CID 10946993
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene?
The IUPAC name of 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene (CID 90916351) is 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene.
What is the SMILES notation for 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene?
The canonical SMILES for 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene is [2H]C([2H])([2H])Oc1ccc(C=C[N+](=O)[O-])cc1OC([2H])([2H])[2H].
What is the InChIKey of 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene?
The InChIKey is SYJMYDMKPSZMSB-WFGJKAKNSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3/i1D3,2D3.
What are the key properties of 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene?
4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene has a molecular weight of 215.24 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene is sourced from PubChem (CID 90916351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).