1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene

C15H15NO4 — CID 173253076

IUPAC1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
SMILESCOc1cccc(OC)c1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H15NO4/c1-10-7-8-11(16(17)18)9-12(10)15-13(19-2)5-4-6-14(15)20-3/h4-9H,1-3H3
InChIKeyVUTCXLCZTICSSD-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.59
Rot. Bonds4

About 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene

1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene (PubChem CID 173253076) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene.

Molecular Properties

Compound Name1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
PubChem CID173253076
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
SMILESCOc1cccc(OC)c1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H15NO4/c1-10-7-8-11(16(17)18)9-12(10)15-13(19-2)5-4-6-14(15)20-3/h4-9H,1-3H3
InChIKeyVUTCXLCZTICSSD-UHFFFAOYSA-N
XLogP3.59
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene?
The IUPAC name of 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene (CID 173253076) is 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene.
What is the SMILES notation for 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene?
The canonical SMILES for 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene is COc1cccc(OC)c1-c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene?
The InChIKey is VUTCXLCZTICSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-7-8-11(16(17)18)9-12(10)15-13(19-2)5-4-6-14(15)20-3/h4-9H,1-3H3.
What are the key properties of 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene?
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene has a molecular weight of 273.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene is sourced from PubChem (CID 173253076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).