5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene

C12H19N — CID 123631403

IUPAC5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene
SMILESCCCC(C)C1=CC=NC2CCC12
InChIInChI=1S/C12H19N/c1-3-4-9(2)10-7-8-13-12-6-5-11(10)12/h7-9,11-12H,3-6H2,1-2H3
InChIKeyDTCFDNLENHKBOB-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds3

About 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene

5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene (PubChem CID 123631403) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene.

Molecular Properties

Compound Name5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene
PubChem CID123631403
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene
SMILESCCCC(C)C1=CC=NC2CCC12
InChIInChI=1S/C12H19N/c1-3-4-9(2)10-7-8-13-12-6-5-11(10)12/h7-9,11-12H,3-6H2,1-2H3
InChIKeyDTCFDNLENHKBOB-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 5370279
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CID 85526511
8-Pentyl-6,7,8,8a-tetrahydroquinoline
CID 57045796
6,7-Dimethyl-4a,5,8,8a-tetrahydroquinoline
CID 57614241
(4E)-7,9,10-trimethyl-2-azabicyclo[6.1.1]deca-2,4-diene
CID 68391164
2-Methyl-4-propan-2-yl-2,3-dihydropyridine
CID 89150371
4-Ethyl-2,3-dimethyl-2,3-dihydropyridine
CID 90724082
5-Ethyl-2-heptan-4-yl-2,3-dihydropyridine
CID 90902116
3,5-Diethyl-2-propyl-2,3-dihydropyridine
CID 91005853
6-(6,7-Dimethylnonan-4-yl)-2-azabicyclo[5.2.0]nona-2,4-diene
CID 91236892
N-[1-(cyclohexa-1,3-dien-1-ylmethyl)cyclobutyl]ethanimine
CID 91438172
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CID 91454334

Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene?
The IUPAC name of 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene (CID 123631403) is 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene.
What is the SMILES notation for 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene?
The canonical SMILES for 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene is CCCC(C)C1=CC=NC2CCC12.
What is the InChIKey of 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene?
The InChIKey is DTCFDNLENHKBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-4-9(2)10-7-8-13-12-6-5-11(10)12/h7-9,11-12H,3-6H2,1-2H3.
What are the key properties of 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene?
5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene has a molecular weight of 177.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-2-azabicyclo[4.2.0]octa-2,4-diene is sourced from PubChem (CID 123631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).