2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene

C16H15NO3 — CID 139827300

IUPAC2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene
SMILESCOc1c(C)ccc(C=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-12-8-10-14(15(17(18)19)16(12)20-2)11-9-13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyWUQADIOVHPVFEN-UHFFFAOYSA-N
MW269.30 g/mol
LogP4.08
Rot. Bonds4

About 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene

2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene (PubChem CID 139827300) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene.

Molecular Properties

Compound Name2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene
PubChem CID139827300
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene
SMILESCOc1c(C)ccc(C=Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-12-8-10-14(15(17(18)19)16(12)20-2)11-9-13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyWUQADIOVHPVFEN-UHFFFAOYSA-N
XLogP4.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 54.08
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene?
The IUPAC name of 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene (CID 139827300) is 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene.
What is the SMILES notation for 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene?
The canonical SMILES for 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene is COc1c(C)ccc(C=Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene?
The InChIKey is WUQADIOVHPVFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-12-8-10-14(15(17(18)19)16(12)20-2)11-9-13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene?
2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene has a molecular weight of 269.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene is sourced from PubChem (CID 139827300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).