tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate

C9H14N6O2 — CID 90032118

IUPACtert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)c1nn[nH]n1
InChIInChI=1S/C9H14N6O2/c1-9(2,3)17-8(16)11-6(4-5-10)7-12-14-15-13-7/h6H,4H2,1-3H3,(H,11,16)(H,12,13,14,15)
InChIKeyCVSIIWSDCRGMHP-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.68
Rot. Bonds3

About tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate

tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate (PubChem CID 90032118) has the molecular formula C9H14N6O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate
PubChem CID90032118
Molecular FormulaC9H14N6O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Nametert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC#N)c1nn[nH]n1
InChIInChI=1S/C9H14N6O2/c1-9(2,3)17-8(16)11-6(4-5-10)7-12-14-15-13-7/h6H,4H2,1-3H3,(H,11,16)(H,12,13,14,15)
InChIKeyCVSIIWSDCRGMHP-UHFFFAOYSA-N
XLogP0.68
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate (CID 90032118) is tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC(CC#N)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The InChIKey is CVSIIWSDCRGMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2/c1-9(2,3)17-8(16)11-6(4-5-10)7-12-14-15-13-7/h6H,4H2,1-3H3,(H,11,16)(H,12,13,14,15).
What are the key properties of tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate?
tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate has a molecular weight of 238.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyano-1-(2H-tetrazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 90032118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).