1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene

C16H15NO3 — CID 974554

IUPAC1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
SMILESCc1cccc(COc2ccc(/C=C/[N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15NO3/c1-13-3-2-4-15(11-13)12-20-16-7-5-14(6-8-16)9-10-17(18)19/h2-11H,12H2,1H3/b10-9+
InChIKeyLAWXXRYUDGIIQX-MDZDMXLPSA-N
MW269.30 g/mol
LogP3.82
Rot. Bonds5

About 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene

1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene (PubChem CID 974554) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
PubChem CID974554
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
SMILESCc1cccc(COc2ccc(/C=C/[N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H15NO3/c1-13-3-2-4-15(11-13)12-20-16-7-5-14(6-8-16)9-10-17(18)19/h2-11H,12H2,1H3/b10-9+
InChIKeyLAWXXRYUDGIIQX-MDZDMXLPSA-N
XLogP3.82
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 ≤ 53.82
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'}

Analyze 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene 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

(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
(NZ)-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6272354
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
CID 146262404
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
CID 55017611
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene?
The IUPAC name of 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene (CID 974554) is 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene is Cc1cccc(COc2ccc(/C=C/[N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene?
The InChIKey is LAWXXRYUDGIIQX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15NO3/c1-13-3-2-4-15(11-13)12-20-16-7-5-14(6-8-16)9-10-17(18)19/h2-11H,12H2,1H3/b10-9+.
What are the key properties of 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene?
1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene has a molecular weight of 269.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene is sourced from PubChem (CID 974554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).