1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane

C14H18N6O2 — CID 3131951

IUPAC1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane
SMILESO=[N+]([O-])c1cccc(-n2nnnc2CN2CCCCCC2)c1
InChIInChI=1S/C14H18N6O2/c21-20(22)13-7-5-6-12(10-13)19-14(15-16-17-19)11-18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9,11H2
InChIKeyKWYSUAPTRQHRPF-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.95
Rot. Bonds4

About 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane

1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane (PubChem CID 3131951) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane
PubChem CID3131951
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane
SMILESO=[N+]([O-])c1cccc(-n2nnnc2CN2CCCCCC2)c1
InChIInChI=1S/C14H18N6O2/c21-20(22)13-7-5-6-12(10-13)19-14(15-16-17-19)11-18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9,11H2
InChIKeyKWYSUAPTRQHRPF-UHFFFAOYSA-N
XLogP1.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane (CID 3131951) is 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane is O=[N+]([O-])c1cccc(-n2nnnc2CN2CCCCCC2)c1.
What is the InChIKey of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is KWYSUAPTRQHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c21-20(22)13-7-5-6-12(10-13)19-14(15-16-17-19)11-18-8-3-1-2-4-9-18/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane?
1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 302.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 3131951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).