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

C14H19N6O2+ — CID 7411184

IUPAC1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium
SMILESO=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCCCCC2)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/p+1
InChIKeyKWYSUAPTRQHRPF-UHFFFAOYSA-O
MW303.35 g/mol
LogP0.53
Rot. Bonds4

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

1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium (PubChem CID 7411184) has the molecular formula C14H19N6O2+ and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium.

Molecular Properties

Compound Name1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium
PubChem CID7411184
Molecular FormulaC14H19N6O2+
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Name1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium
SMILESO=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCCCCC2)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/p+1
InChIKeyKWYSUAPTRQHRPF-UHFFFAOYSA-O
XLogP0.53
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidin-1-ium
CID 7411188
4-benzyl-1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]piperidine
CID 3131954
5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
CID 103084320
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
sodium 4-nitro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenolate
CID 21233386
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium?
The IUPAC name of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium (CID 7411184) is 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium.
What is the SMILES notation for 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium?
The canonical SMILES for 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium is O=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCCCCC2)c1.
What is the InChIKey of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium?
The InChIKey is KWYSUAPTRQHRPF-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium?
1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium has a molecular weight of 303.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium is sourced from PubChem (CID 7411184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).