4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

C12H17N — CID 91165075

IUPAC4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)c1cc2c([nH]1)C1CCC2C1
InChIInChI=1S/C12H17N/c1-7(2)11-6-10-8-3-4-9(5-8)12(10)13-11/h6-9,13H,3-5H2,1-2H3
InChIKeyHCCRYFWOSMTLFY-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.50
Rot. Bonds1

About 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 91165075) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID91165075
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)c1cc2c([nH]1)C1CCC2C1
InChIInChI=1S/C12H17N/c1-7(2)11-6-10-8-3-4-9(5-8)12(10)13-11/h6-9,13H,3-5H2,1-2H3
InChIKeyHCCRYFWOSMTLFY-UHFFFAOYSA-N
XLogP3.50
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

(1S,7R)-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxylic acid
CID 67159516
4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 58266991
(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one
CID 89408127
methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 161179582
(5S,8R)-3-methylpentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-triene
CID 134939192
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-diamine
CID 129405648
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
4-methyl-3-thiatricyclo[5.3.1.02,6]undeca-2(6),4-diene
CID 58266963
5-bromo-3-methyltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 90076893
3-cyclopropyl-2-methyl-5-propan-2-ylpyridine
CID 142320143
4-cyclopropyl-5-methyl-2-propan-2-ylpyridine
CID 165379120
7-cyclopropyl-5-propan-2-yl-1H-indole
CID 138530415

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 91165075) is 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is CC(C)c1cc2c([nH]1)C1CCC2C1.
What is the InChIKey of 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is HCCRYFWOSMTLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-7(2)11-6-10-8-3-4-9(5-8)12(10)13-11/h6-9,13H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 175.28 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 91165075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).