6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate

C10H13NO3 — CID 174857141

IUPAC6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
SMILESCC(C)(C)OC(=O)O.c1cc2nc-2c1
InChIInChI=1S/C5H3N.C5H10O3/c1-2-4-5(3-1)6-4;1-5(2,3)8-4(6)7/h1-3H;1-3H3,(H,6,7)
InChIKeyZQUBJRKRQBMOLE-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.54
Rot. Bonds

About 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate

6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate (PubChem CID 174857141) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate.

Molecular Properties

Compound Name6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
PubChem CID174857141
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
SMILESCC(C)(C)OC(=O)O.c1cc2nc-2c1
InChIInChI=1S/C5H3N.C5H10O3/c1-2-4-5(3-1)6-4;1-5(2,3)8-4(6)7/h1-3H;1-3H3,(H,6,7)
InChIKeyZQUBJRKRQBMOLE-UHFFFAOYSA-N
XLogP2.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605
2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
CID 67162008
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
CID 18989093
tert-butyl 2-(6-chloro-2-pyridinyl)propanoate
CID 129317588
CID 162139404
CID 162139404
tert-butyl N-(6-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58402559
tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate
CID 23248044
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507

Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate?
The IUPAC name of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate (CID 174857141) is 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate.
What is the SMILES notation for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate?
The canonical SMILES for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate is CC(C)(C)OC(=O)O.c1cc2nc-2c1.
What is the InChIKey of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate?
The InChIKey is ZQUBJRKRQBMOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N.C5H10O3/c1-2-4-5(3-1)6-4;1-5(2,3)8-4(6)7/h1-3H;1-3H3,(H,6,7).
What are the key properties of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate?
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate has a molecular weight of 195.22 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate is sourced from PubChem (CID 174857141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).