4-methyl-1-azabicyclo[4.1.1]oct-5-ene

C8H13N — CID 142051987

IUPAC4-methyl-1-azabicyclo[4.1.1]oct-5-ene
SMILESCC1C=C2CN(CC1)C2
InChIInChI=1S/C8H13N/c1-7-2-3-9-5-8(4-7)6-9/h4,7H,2-3,5-6H2,1H3
InChIKeyDAPKAMCUFKFXKU-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.27
Rot. Bonds

About 4-methyl-1-azabicyclo[4.1.1]oct-5-ene

4-methyl-1-azabicyclo[4.1.1]oct-5-ene (PubChem CID 142051987) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 4-methyl-1-azabicyclo[4.1.1]oct-5-ene.

Molecular Properties

Compound Name4-methyl-1-azabicyclo[4.1.1]oct-5-ene
PubChem CID142051987
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name4-methyl-1-azabicyclo[4.1.1]oct-5-ene
SMILESCC1C=C2CN(CC1)C2
InChIInChI=1S/C8H13N/c1-7-2-3-9-5-8(4-7)6-9/h4,7H,2-3,5-6H2,1H3
InChIKeyDAPKAMCUFKFXKU-UHFFFAOYSA-N
XLogP1.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.27
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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1,3-Dimethyl-2,3,4,7-tetrahydroazepine
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1,6-Dimethyl-2,3,4,7-tetrahydroazepine
CID 59015753
(3R)-1,3-dimethyl-2,3,4,7-tetrahydroazepine
CID 138616856
3-(3-Methylbutylidene)-1-propylazetidine
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3-(2-Methylpropylidene)-1-propylazetidine
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Ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 156888295
3-methyl-1-[(E)-2-methylpent-2-enyl]azetidine
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1-[(E)-2-methylpent-2-enyl]-3-propan-2-ylazetidine
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CID 178568610

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-azabicyclo[4.1.1]oct-5-ene?
The IUPAC name of 4-methyl-1-azabicyclo[4.1.1]oct-5-ene (CID 142051987) is 4-methyl-1-azabicyclo[4.1.1]oct-5-ene.
What is the SMILES notation for 4-methyl-1-azabicyclo[4.1.1]oct-5-ene?
The canonical SMILES for 4-methyl-1-azabicyclo[4.1.1]oct-5-ene is CC1C=C2CN(CC1)C2.
What is the InChIKey of 4-methyl-1-azabicyclo[4.1.1]oct-5-ene?
The InChIKey is DAPKAMCUFKFXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7-2-3-9-5-8(4-7)6-9/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 4-methyl-1-azabicyclo[4.1.1]oct-5-ene?
4-methyl-1-azabicyclo[4.1.1]oct-5-ene has a molecular weight of 123.20 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-azabicyclo[4.1.1]oct-5-ene is sourced from PubChem (CID 142051987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).