2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene

C14H17NO4 — CID 55016454

IUPAC2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(/C=C(\CC)[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO4/c1-4-8-19-13-7-6-11(10-14(13)18-3)9-12(5-2)15(16)17/h4,6-7,9-10H,1,5,8H2,2-3H3/b12-9+
InChIKeyDAOQBVGKZSRQJV-FMIVXFBMSA-N
MW263.29 g/mol
LogP3.29
Rot. Bonds7

About 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene

2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene (PubChem CID 55016454) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene.

Molecular Properties

Compound Name2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
PubChem CID55016454
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(/C=C(\CC)[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO4/c1-4-8-19-13-7-6-11(10-14(13)18-3)9-12(5-2)15(16)17/h4,6-7,9-10H,1,5,8H2,2-3H3/b12-9+
InChIKeyDAOQBVGKZSRQJV-FMIVXFBMSA-N
XLogP3.29
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene
CID 76949377
N-ethyl-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]butan-1-amine
CID 79329986
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
3-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334099
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
CID 868570
2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
CID 154093782
(Z)-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethenamine
CID 89166660
2-benzamido-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 4768649
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene?
The IUPAC name of 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene (CID 55016454) is 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene.
What is the SMILES notation for 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene?
The canonical SMILES for 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene is C=CCOc1ccc(/C=C(\CC)[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene?
The InChIKey is DAOQBVGKZSRQJV-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-8-19-13-7-6-11(10-14(13)18-3)9-12(5-2)15(16)17/h4,6-7,9-10H,1,5,8H2,2-3H3/b12-9+.
What are the key properties of 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene?
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene has a molecular weight of 263.29 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene is sourced from PubChem (CID 55016454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).