2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate

C10H14N2O2 — CID 174403997

IUPAC2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.c1cc2cc-2n1
InChIInChI=1S/C5H11NO2.C5H3N/c1-5(2,3)8-4(6)7;1-2-6-5-3-4(1)5/h1-3H3,(H2,6,7);1-3H
InChIKeyIVGRUCSMMLSKEJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.94
Rot. Bonds

About 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate

2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate (PubChem CID 174403997) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate.

Molecular Properties

Compound Name2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate
PubChem CID174403997
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.c1cc2cc-2n1
InChIInChI=1S/C5H11NO2.C5H3N/c1-5(2,3)8-4(6)7;1-2-6-5-3-4(1)5/h1-3H3,(H2,6,7);1-3H
InChIKeyIVGRUCSMMLSKEJ-UHFFFAOYSA-N
XLogP1.94
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-azabicyclo[3.1.0]hexa-1,3,5-triene;methanol
CID 146306786
tert-butyl carbamate;pyridine-2-carboxamide
CID 175209186
tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene
CID 174652955
tert-butyl 2-thiophen-3-ylpyridine-4-carboxylate
CID 139447971
tert-butyl carbamate;2-[2-(difluoromethyl)-4-pyridinyl]-5-(2,4-dimethylpentoxy)-4-methylpyridine
CID 144940027
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
tert-butyl carbamate;molecular nitrogen
CID 176888665
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl carbamate;2-phenylquinoline
CID 175279486
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
[1-[4-(hydroxymethyl)-2-pyridinyl]-2-methylpropan-2-yl] carbamate
CID 152688524
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate?
The IUPAC name of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate (CID 174403997) is 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate.
What is the SMILES notation for 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate?
The canonical SMILES for 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate is CC(C)(C)OC(N)=O.c1cc2cc-2n1.
What is the InChIKey of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate?
The InChIKey is IVGRUCSMMLSKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C5H3N/c1-5(2,3)8-4(6)7;1-2-6-5-3-4(1)5/h1-3H3,(H2,6,7);1-3H.
What are the key properties of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate?
2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate has a molecular weight of 194.23 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.1.0]hexa-1,3,5-triene;tert-butyl carbamate is sourced from PubChem (CID 174403997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).