1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene

C16H15NO3 — CID 10858524

IUPAC1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
SMILESO=[N+]([O-])c1ccc(COC/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H15NO3/c18-17(19)16-10-8-15(9-11-16)13-20-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2/b7-4+
InChIKeyOTGKBWRVXPRJOF-QPJJXVBHSA-N
MW269.30 g/mol
LogP3.82
Rot. Bonds6

About 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene

1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene (PubChem CID 10858524) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
PubChem CID10858524
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
SMILESO=[N+]([O-])c1ccc(COC/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H15NO3/c18-17(19)16-10-8-15(9-11-16)13-20-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2/b7-4+
InChIKeyOTGKBWRVXPRJOF-QPJJXVBHSA-N
XLogP3.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
1-nitro-4-[3-[(E)-3-phenylprop-2-enoxy]prop-1-ynyl]benzene
CID 44556644
1-iodo-4-(3-phenylprop-2-enoxymethyl)benzene
CID 77070500
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
1-fluoro-4-[(E)-3-phenylmethoxyprop-1-enyl]benzene
CID 11579619
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-[4-[(E)-3-phenylmethoxyprop-1-enyl]phenyl]ethanone
CID 11230907
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-(4-nitrophenyl)-N-[(E)-2-phenylethenyl]ethanamine
CID 175678734
[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 19914868
2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile
CID 43128816

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
The IUPAC name of 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene (CID 10858524) is 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene.
What is the SMILES notation for 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
The canonical SMILES for 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene is O=[N+]([O-])c1ccc(COC/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
The InChIKey is OTGKBWRVXPRJOF-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H15NO3/c18-17(19)16-10-8-15(9-11-16)13-20-12-4-7-14-5-2-1-3-6-14/h1-11H,12-13H2/b7-4+.
What are the key properties of 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene?
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene has a molecular weight of 269.30 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene is sourced from PubChem (CID 10858524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).