4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol

C14H20N2O4 — CID 791490

IUPAC4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCCCCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3
InChIKeyWKRUPHVDOOPIGY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.68
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol

4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol (PubChem CID 791490) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol
PubChem CID791490
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCCCCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3
InChIKeyWKRUPHVDOOPIGY-UHFFFAOYSA-N
XLogP2.68
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
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'}

Analyze 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol (CID 791490) is 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol is COc1cc(CN2CCCCCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol?
The InChIKey is WKRUPHVDOOPIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3.
What are the key properties of 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol?
4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol has a molecular weight of 280.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-methoxy-6-nitrophenol is sourced from PubChem (CID 791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).