2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne

C8H11N2+ — CID 163983024

IUPAC2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne
SMILESC=C1NC=C(C)[N+]#CC1C
InChIInChI=1S/C8H11N2/c1-6-4-9-7(2)5-10-8(6)3/h5-6,10H,3H2,1-2H3/q+1
InChIKeyTWDWKVIBNUTYLO-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.93
Rot. Bonds

About 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne

2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne (PubChem CID 163983024) has the molecular formula C8H11N2+ and a molecular weight of 135.19 g/mol. Its IUPAC name is 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne.

Molecular Properties

Compound Name2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne
PubChem CID163983024
Molecular FormulaC8H11N2+
Molecular Weight135.19 g/mol
Exact Mass135.09
IUPAC Name2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne
SMILESC=C1NC=C(C)[N+]#CC1C
InChIInChI=1S/C8H11N2/c1-6-4-9-7(2)5-10-8(6)3/h5-6,10H,3H2,1-2H3/q+1
InChIKeyTWDWKVIBNUTYLO-UHFFFAOYSA-N
XLogP1.93
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 147152623
2,3-dimethylidene-1,4-dihydropyrazine
CID 71347911
2-methylidene-1,3-dihydroimidazole
CID 22959169
(2R,3R,4R,6R)-6-methyloxane-2,3,4-triol
CID 131039389
2,4,5-trimethyl-1,4-dihydropyrimidine
CID 89164495
(2R,3R,4S,6S)-6-methyloxane-2,3,4-triol
CID 26966621
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
3,4,5-trimethyl-2,6-dimethylidene-3H-pyridine
CID 18731611
(3S)-3-methyl-1-(4-prop-1-en-2-ylphenyl)piperazine
CID 139425716
2,4-dimethyl-3,6-dihydro-2H-pyran-6-ol
CID 15658995
4-methyl-5-methylidene-2H-1,2-oxazole
CID 143654668
2,5-dimethyl-3-methylideneoxolane
CID 123323526

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne?
The IUPAC name of 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne (CID 163983024) is 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne.
What is the SMILES notation for 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne?
The canonical SMILES for 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne is C=C1NC=C(C)[N+]#CC1C.
What is the InChIKey of 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne?
The InChIKey is TWDWKVIBNUTYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2/c1-6-4-9-7(2)5-10-8(6)3/h5-6,10H,3H2,1-2H3/q+1.
What are the key properties of 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne?
2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne has a molecular weight of 135.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-methylidene-4-aza-1-azoniacyclohept-2-en-7-yne is sourced from PubChem (CID 163983024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).