(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole

C12H17N — CID 91594120

IUPAC(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole
SMILESC/C1=C/C2=NCCC2C(C)C=CC1
InChIInChI=1S/C12H17N/c1-9-4-3-5-10(2)11-6-7-13-12(11)8-9/h3,5,8,10-11H,4,6-7H2,1-2H3/b5-3?,9-8-
InChIKeyIATLULCBRZWQSJ-XTIARCEMSA-N
MW175.27 g/mol
LogP2.99
Rot. Bonds

About (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole

(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole (PubChem CID 91594120) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole.

Molecular Properties

Compound Name(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole
PubChem CID91594120
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole
SMILESC/C1=C/C2=NCCC2C(C)C=CC1
InChIInChI=1S/C12H17N/c1-9-4-3-5-10(2)11-6-7-13-12(11)8-9/h3,5,8,10-11H,4,6-7H2,1-2H3/b5-3?,9-8-
InChIKeyIATLULCBRZWQSJ-XTIARCEMSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.99
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

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CID 11427950
5-Methyl-4-(17-methyloctadec-12-enylidene)-2,3-dihydropyrrole
CID 72957572
CID 101409054
CID 101409054
3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
CID 162856209
5-Ethenyl-4-ethylidene-2,3-dihydropyrrole
CID 90829219
3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
CID 162856210
3-ethenyl-4,5,6-trimethyl-3a,7a-dihydro-1H-isoindole
CID 20634344
5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole
CID 58051750
7-tert-butyl-4-methyl-3-propan-2-yl-3,4-dihydro-2H-azepine
CID 90924955
6-(3-Methylbutan-2-yl)-2,3-dihydropyridine
CID 91073798
4,4,5-trimethyl-6-[(Z)-prop-1-enyl]-3,5-dihydro-2H-pyridine
CID 91138716
4-[(Z)-but-2-en-2-yl]-3-methyl-2,3-dihydroazete
CID 91145943

Frequently Asked Questions

What is the IUPAC name of (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole?
The IUPAC name of (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole (CID 91594120) is (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole.
What is the SMILES notation for (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole?
The canonical SMILES for (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole is C/C1=C/C2=NCCC2C(C)C=CC1.
What is the InChIKey of (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole?
The InChIKey is IATLULCBRZWQSJ-XTIARCEMSA-N. The full InChI is InChI=1S/C12H17N/c1-9-4-3-5-10(2)11-6-7-13-12(11)8-9/h3,5,8,10-11H,4,6-7H2,1-2H3/b5-3?,9-8-.
What are the key properties of (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole?
(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole has a molecular weight of 175.27 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole is sourced from PubChem (CID 91594120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).