1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene

C13H17NO4 — CID 55016783

IUPAC1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
SMILESCCOc1cccc(/C=C(/CC)[N+](=O)[O-])c1OC
InChIInChI=1S/C13H17NO4/c1-4-11(14(15)16)9-10-7-6-8-12(18-5-2)13(10)17-3/h6-9H,4-5H2,1-3H3/b11-9-
InChIKeyZAUWABXJMNHAPK-LUAWRHEFSA-N
MW251.28 g/mol
LogP3.12
Rot. Bonds6

About 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene

1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene (PubChem CID 55016783) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
PubChem CID55016783
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
SMILESCCOc1cccc(/C=C(/CC)[N+](=O)[O-])c1OC
InChIInChI=1S/C13H17NO4/c1-4-11(14(15)16)9-10-7-6-8-12(18-5-2)13(10)17-3/h6-9H,4-5H2,1-3H3/b11-9-
InChIKeyZAUWABXJMNHAPK-LUAWRHEFSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.12
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-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
3-(3-ethoxy-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334340
2-[(3-ethoxy-2-methoxyphenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339431
1-ethoxy-2-methoxy-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036231
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
(E)-2-benzoyl-3-(3-ethoxy-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 9448944
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
2-[2-ethoxy-6-[(Z)-2-nitroethenyl]phenoxy]acetate
CID 7476954

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene (CID 55016783) is 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene is CCOc1cccc(/C=C(/CC)[N+](=O)[O-])c1OC.
What is the InChIKey of 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene?
The InChIKey is ZAUWABXJMNHAPK-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-11(14(15)16)9-10-7-6-8-12(18-5-2)13(10)17-3/h6-9H,4-5H2,1-3H3/b11-9-.
What are the key properties of 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene?
1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene has a molecular weight of 251.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 55016783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).