1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene

C16H15NO3 — CID 6377413

IUPAC1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
SMILESCc1ccc(OC/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO3/c1-13-4-10-16(11-5-13)20-12-2-3-14-6-8-15(9-7-14)17(18)19/h2-11H,12H2,1H3/b3-2+
InChIKeyNBMUCFFOPVZPBW-NSCUHMNNSA-N
MW269.30 g/mol
LogP4.00
Rot. Bonds5

About 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene

1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene (PubChem CID 6377413) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
PubChem CID6377413
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
SMILESCc1ccc(OC/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO3/c1-13-4-10-16(11-5-13)20-12-2-3-14-6-8-15(9-7-14)17(18)19/h2-11H,12H2,1H3/b3-2+
InChIKeyNBMUCFFOPVZPBW-NSCUHMNNSA-N
XLogP4.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273
N,N-bis(4-ethoxyphenyl)-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 102288244
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
5-methyl-2-[5-[(E)-2-(4-nitrophenyl)ethenyl]-2-pyridinyl]pyridine
CID 44552298

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene?
The IUPAC name of 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene (CID 6377413) is 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene?
The canonical SMILES for 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene is Cc1ccc(OC/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene?
The InChIKey is NBMUCFFOPVZPBW-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H15NO3/c1-13-4-10-16(11-5-13)20-12-2-3-14-6-8-15(9-7-14)17(18)19/h2-11H,12H2,1H3/b3-2+.
What are the key properties of 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene?
1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene has a molecular weight of 269.30 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene is sourced from PubChem (CID 6377413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).