6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole

C6H5N5 — CID 58880679

IUPAC6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole
SMILES[C-]#[N+]c1cn2[nH]nnc2c1C
InChIInChI=1S/C6H5N5/c1-4-5(7-2)3-11-6(4)8-9-10-11/h3H,1H3,(H,8,10)
InChIKeySTGULPCDWMMILI-UHFFFAOYSA-N
MW147.14 g/mol
LogP0.92
Rot. Bonds

About 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole

6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole (PubChem CID 58880679) has the molecular formula C6H5N5 and a molecular weight of 147.14 g/mol. Its IUPAC name is 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole.

Molecular Properties

Compound Name6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole
PubChem CID58880679
Molecular FormulaC6H5N5
Molecular Weight147.14 g/mol
Exact Mass147.05
IUPAC Name6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole
SMILES[C-]#[N+]c1cn2[nH]nnc2c1C
InChIInChI=1S/C6H5N5/c1-4-5(7-2)3-11-6(4)8-9-10-11/h3H,1H3,(H,8,10)
InChIKeySTGULPCDWMMILI-UHFFFAOYSA-N
XLogP0.92
TPSA50.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole?
The IUPAC name of 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole (CID 58880679) is 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole.
What is the SMILES notation for 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole?
The canonical SMILES for 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole is [C-]#[N+]c1cn2[nH]nnc2c1C.
What is the InChIKey of 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole?
The InChIKey is STGULPCDWMMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5/c1-4-5(7-2)3-11-6(4)8-9-10-11/h3H,1H3,(H,8,10).
What are the key properties of 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole?
6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole has a molecular weight of 147.14 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-7-methyl-3H-pyrrolo[2,1-e]tetrazole is sourced from PubChem (CID 58880679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).