[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate

C14H17NO7 — CID 54447200

IUPAC[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
SMILESCOc1cc(C=C(COC(C)=O)[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C14H17NO7/c1-9(16)22-8-11(15(17)18)5-10-6-12(19-2)14(21-4)13(7-10)20-3/h5-7H,8H2,1-4H3
InChIKeyWSIWKXWWNWUFQE-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.89
Rot. Bonds7

About [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate

[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate (PubChem CID 54447200) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
PubChem CID54447200
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
SMILESCOc1cc(C=C(COC(C)=O)[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C14H17NO7/c1-9(16)22-8-11(15(17)18)5-10-6-12(19-2)14(21-4)13(7-10)20-3/h5-7H,8H2,1-4H3
InChIKeyWSIWKXWWNWUFQE-UHFFFAOYSA-N
XLogP1.89
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
CID 868570
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329968

Frequently Asked Questions

What is the IUPAC name of [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate?
The IUPAC name of [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate (CID 54447200) is [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate.
What is the SMILES notation for [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate?
The canonical SMILES for [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate is COc1cc(C=C(COC(C)=O)[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate?
The InChIKey is WSIWKXWWNWUFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-9(16)22-8-11(15(17)18)5-10-6-12(19-2)14(21-4)13(7-10)20-3/h5-7H,8H2,1-4H3.
What are the key properties of [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate?
[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate has a molecular weight of 311.29 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate is sourced from PubChem (CID 54447200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).