(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one

C14H17NO5 — CID 101395050

IUPAC(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
SMILESCOc1ccc(/C=C(/CCC(C)=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO5/c1-10(16)4-6-12(15(17)18)8-11-5-7-13(19-2)14(9-11)20-3/h5,7-9H,4,6H2,1-3H3/b12-8-
InChIKeyQCYKENBKZLSCJR-WQLSENKSSA-N
MW279.29 g/mol
LogP2.69
Rot. Bonds7

About (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one

(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one (PubChem CID 101395050) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one.

Molecular Properties

Compound Name(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
PubChem CID101395050
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
SMILESCOc1ccc(/C=C(/CCC(C)=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO5/c1-10(16)4-6-12(15(17)18)8-11-5-7-13(19-2)14(9-11)20-3/h5,7-9H,4,6H2,1-3H3/b12-8-
InChIKeyQCYKENBKZLSCJR-WQLSENKSSA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene
CID 76949377
(E)-5-nitro-6-thiophen-3-ylhex-5-en-2-one
CID 11550354
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
CID 54447200
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77055557

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one?
The IUPAC name of (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one (CID 101395050) is (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one.
What is the SMILES notation for (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one?
The canonical SMILES for (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one is COc1ccc(/C=C(/CCC(C)=O)[N+](=O)[O-])cc1OC.
What is the InChIKey of (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one?
The InChIKey is QCYKENBKZLSCJR-WQLSENKSSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10(16)4-6-12(15(17)18)8-11-5-7-13(19-2)14(9-11)20-3/h5,7-9H,4,6H2,1-3H3/b12-8-.
What are the key properties of (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one?
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one has a molecular weight of 279.29 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one is sourced from PubChem (CID 101395050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).