1-(3-methyl-4-nitrophenyl)azepane

C13H18N2O2 — CID 23103808

IUPAC1-(3-methyl-4-nitrophenyl)azepane
SMILESCc1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-11-10-12(6-7-13(11)15(16)17)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
InChIKeyNOHZVSWQVQOSHM-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.28
Rot. Bonds2

About 1-(3-methyl-4-nitrophenyl)azepane

1-(3-methyl-4-nitrophenyl)azepane (PubChem CID 23103808) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)azepane.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)azepane
PubChem CID23103808
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(3-methyl-4-nitrophenyl)azepane
SMILESCc1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-11-10-12(6-7-13(11)15(16)17)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3
InChIKeyNOHZVSWQVQOSHM-UHFFFAOYSA-N
XLogP3.28
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-methyl-4-nitrophenyl)azepane?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)azepane (CID 23103808) is 1-(3-methyl-4-nitrophenyl)azepane.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)azepane?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)azepane is Cc1cc(N2CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)azepane?
The InChIKey is NOHZVSWQVQOSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-10-12(6-7-13(11)15(16)17)14-8-4-2-3-5-9-14/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)azepane?
1-(3-methyl-4-nitrophenyl)azepane has a molecular weight of 234.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)azepane is sourced from PubChem (CID 23103808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).