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

C13H18N2O3 — CID 743008

IUPAC4-(azepan-1-ylmethyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(CN2CCCCCC2)ccc1O
InChIInChI=1S/C13H18N2O3/c16-13-6-5-11(9-12(13)15(17)18)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2
InChIKeyZQCUNZDYCNGTEP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.68
Rot. Bonds3

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

4-(azepan-1-ylmethyl)-2-nitrophenol (PubChem CID 743008) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-nitrophenol
PubChem CID743008
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(azepan-1-ylmethyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(CN2CCCCCC2)ccc1O
InChIInChI=1S/C13H18N2O3/c16-13-6-5-11(9-12(13)15(17)18)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2
InChIKeyZQCUNZDYCNGTEP-UHFFFAOYSA-N
XLogP2.68
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 4-(azepan-1-ylmethyl)-2-nitrophenol?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-nitrophenol (CID 743008) is 4-(azepan-1-ylmethyl)-2-nitrophenol.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-nitrophenol?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-nitrophenol is O=[N+]([O-])c1cc(CN2CCCCCC2)ccc1O.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-nitrophenol?
The InChIKey is ZQCUNZDYCNGTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-13-6-5-11(9-12(13)15(17)18)10-14-7-3-1-2-4-8-14/h5-6,9,16H,1-4,7-8,10H2.
What are the key properties of 4-(azepan-1-ylmethyl)-2-nitrophenol?
4-(azepan-1-ylmethyl)-2-nitrophenol has a molecular weight of 250.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-nitrophenol is sourced from PubChem (CID 743008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).