5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole

C12H17N — CID 163918404

IUPAC5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole
SMILESC=C1CCC2=C(C=NC2C(C)C)C1
InChIInChI=1S/C12H17N/c1-8(2)12-11-5-4-9(3)6-10(11)7-13-12/h7-8,12H,3-6H2,1-2H3
InChIKeyQYHKWCHBYYLYDT-UHFFFAOYSA-N
MW175.28 g/mol
LogP3.13
Rot. Bonds1

About 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole

5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole (PubChem CID 163918404) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole.

Molecular Properties

Compound Name5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole
PubChem CID163918404
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole
SMILESC=C1CCC2=C(C=NC2C(C)C)C1
InChIInChI=1S/C12H17N/c1-8(2)12-11-5-4-9(3)6-10(11)7-13-12/h7-8,12H,3-6H2,1-2H3
InChIKeyQYHKWCHBYYLYDT-UHFFFAOYSA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 20604071
5-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394682
5-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 58394762
7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
CID 67124117
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
CID 89973111
9,12-Dimethyl-10-azabicyclo[6.4.1]trideca-1(12),10-diene
CID 90701112
5-Ethyl-2-heptan-4-yl-2,3-dihydropyridine
CID 90902116
3,5-Diethyl-2-propyl-2,3-dihydropyridine
CID 91005853
5-methyl-3a,4,7,7a-tetrahydro-3H-indole
CID 123157175
3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
CID 123579798
6-methyl-3a,4,5,7a-tetrahydro-3H-indole
CID 123685836

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole?
The IUPAC name of 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole (CID 163918404) is 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole.
What is the SMILES notation for 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole?
The canonical SMILES for 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole is C=C1CCC2=C(C=NC2C(C)C)C1.
What is the InChIKey of 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole?
The InChIKey is QYHKWCHBYYLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-8(2)12-11-5-4-9(3)6-10(11)7-13-12/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole?
5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole has a molecular weight of 175.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-propan-2-yl-1,4,6,7-tetrahydroisoindole is sourced from PubChem (CID 163918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).