ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate

C8H10N4O2 — CID 10535799

IUPACethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate
SMILESCCOC(=O)n1nnn2ccc(C)c12
InChIInChI=1S/C8H10N4O2/c1-3-14-8(13)12-7-6(2)4-5-11(7)9-10-12/h4-5H,3H2,1-2H3
InChIKeyLIANGEYCJBRDHF-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.84
Rot. Bonds1

About ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate

ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate (PubChem CID 10535799) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate
PubChem CID10535799
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Nameethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate
SMILESCCOC(=O)n1nnn2ccc(C)c12
InChIInChI=1S/C8H10N4O2/c1-3-14-8(13)12-7-6(2)4-5-11(7)9-10-12/h4-5H,3H2,1-2H3
InChIKeyLIANGEYCJBRDHF-UHFFFAOYSA-N
XLogP0.84
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate?
The IUPAC name of ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate (CID 10535799) is ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate.
What is the SMILES notation for ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate?
The canonical SMILES for ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate is CCOC(=O)n1nnn2ccc(C)c12.
What is the InChIKey of ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate?
The InChIKey is LIANGEYCJBRDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-3-14-8(13)12-7-6(2)4-5-11(7)9-10-12/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate?
ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate has a molecular weight of 194.19 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methylpyrrolo[2,1-e]tetrazole-1-carboxylate is sourced from PubChem (CID 10535799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).