3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene

C9H13N — CID 167590032

IUPAC3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene
SMILESCC(C)C1=NC2=C(CC2)C1
InChIInChI=1S/C9H13N/c1-6(2)9-5-7-3-4-8(7)10-9/h6H,3-5H2,1-2H3
InChIKeyVKKGVBMJYIHVNI-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.54
Rot. Bonds1

About 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene

3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene (PubChem CID 167590032) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene.

Molecular Properties

Compound Name3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene
PubChem CID167590032
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene
SMILESCC(C)C1=NC2=C(CC2)C1
InChIInChI=1S/C9H13N/c1-6(2)9-5-7-3-4-8(7)10-9/h6H,3-5H2,1-2H3
InChIKeyVKKGVBMJYIHVNI-UHFFFAOYSA-N
XLogP2.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-di(propan-2-yl)-4H-pyrazole
CID 58961217
(4-methylidene-2-propan-2-yl-3H-pyrrol-5-ylidene)tungsten
CID 59616728
2-methyl-6-propan-2-yl-4,5-dihydropyrimidine
CID 146204571
2,4,6-tri(propan-2-yl)-5H-pyrrolo[2,3-d]pyrimidine
CID 165020772
4,6-difluoro-2-propan-2-yl-3H-indole
CID 146981672
3-propan-2-yl-4,5-dihydro-1H-pyrazole
CID 58111212
5-methoxy-2-propan-2-yl-3H-indole
CID 158556156
3,7-dimethyl-5-propan-2-yl-6,7-dihydroimidazo[4,5-b]pyridine
CID 155109534
2-tert-butyl-6-propan-2-yl-7H-pyrrolo[3,2-d]pyrimidine
CID 58100280
5-tert-butyl-2-propan-2-yl-3H-pyrrolo[2,3-c]pyridine
CID 58300308
3-ethenyl-5-propan-2-yl-4H-pyrazole
CID 174343764
3-(2-methylpropyl)-5-propan-2-yl-4H-pyrazole
CID 158331076

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene?
The IUPAC name of 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene (CID 167590032) is 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene.
What is the SMILES notation for 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene?
The canonical SMILES for 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene is CC(C)C1=NC2=C(CC2)C1.
What is the InChIKey of 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene?
The InChIKey is VKKGVBMJYIHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-6(2)9-5-7-3-4-8(7)10-9/h6H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene?
3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene has a molecular weight of 135.21 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-azabicyclo[3.2.0]hepta-1(5),2-diene is sourced from PubChem (CID 167590032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).