1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane

C15H22N2O4 — CID 764356

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane
SMILESCOc1cc(CN2CCCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H22N2O4/c1-20-14-9-12(11-16-7-5-3-4-6-8-16)13(17(18)19)10-15(14)21-2/h9-10H,3-8,11H2,1-2H3
InChIKeyXZLTWNIJTYDWPZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.99
Rot. Bonds5

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane (PubChem CID 764356) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane
PubChem CID764356
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane
SMILESCOc1cc(CN2CCCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H22N2O4/c1-20-14-9-12(11-16-7-5-3-4-6-8-16)13(17(18)19)10-15(14)21-2/h9-10H,3-8,11H2,1-2H3
InChIKeyXZLTWNIJTYDWPZ-UHFFFAOYSA-N
XLogP2.99
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane (CID 764356) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane is COc1cc(CN2CCCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane?
The InChIKey is XZLTWNIJTYDWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-14-9-12(11-16-7-5-3-4-6-8-16)13(17(18)19)10-15(14)21-2/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane has a molecular weight of 294.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]azepane is sourced from PubChem (CID 764356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).