1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine

C16H23N7O — CID 3312555

IUPAC1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine
SMILESCc1cccc(C)c1-n1nnnc1C(C)(C)N1CCN(N=O)CC1
InChIInChI=1S/C16H23N7O/c1-12-6-5-7-13(2)14(12)23-15(17-18-19-23)16(3,4)21-8-10-22(20-24)11-9-21/h5-7H,8-11H2,1-4H3
InChIKeyABSQHHIGECLLBT-UHFFFAOYSA-N
MW329.41 g/mol
LogP1.81
Rot. Bonds4

About 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine

1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine (PubChem CID 3312555) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine.

Molecular Properties

Compound Name1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine
PubChem CID3312555
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine
SMILESCc1cccc(C)c1-n1nnnc1C(C)(C)N1CCN(N=O)CC1
InChIInChI=1S/C16H23N7O/c1-12-6-5-7-13(2)14(12)23-15(17-18-19-23)16(3,4)21-8-10-22(20-24)11-9-21/h5-7H,8-11H2,1-4H3
InChIKeyABSQHHIGECLLBT-UHFFFAOYSA-N
XLogP1.81
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine?
The IUPAC name of 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine (CID 3312555) is 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine.
What is the SMILES notation for 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine?
The canonical SMILES for 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine is Cc1cccc(C)c1-n1nnnc1C(C)(C)N1CCN(N=O)CC1.
What is the InChIKey of 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine?
The InChIKey is ABSQHHIGECLLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-12-6-5-7-13(2)14(12)23-15(17-18-19-23)16(3,4)21-8-10-22(20-24)11-9-21/h5-7H,8-11H2,1-4H3.
What are the key properties of 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine?
1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine has a molecular weight of 329.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-4-nitrosopiperazine is sourced from PubChem (CID 3312555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).