2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine

C16H23N — CID 91307077

IUPAC2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine
SMILESC=C(C)CCCC(C1=CC=C(C)CC1)C1C=N1
InChIInChI=1S/C16H23N/c1-12(2)5-4-6-15(16-11-17-16)14-9-7-13(3)8-10-14/h7,9,11,15-16H,1,4-6,8,10H2,2-3H3
InChIKeyMVMBANQHCPDLML-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.47
Rot. Bonds6

About 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine

2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine (PubChem CID 91307077) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine.

Molecular Properties

Compound Name2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine
PubChem CID91307077
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine
SMILESC=C(C)CCCC(C1=CC=C(C)CC1)C1C=N1
InChIInChI=1S/C16H23N/c1-12(2)5-4-6-15(16-11-17-16)14-9-7-13(3)8-10-14/h7,9,11,15-16H,1,4-6,8,10H2,2-3H3
InChIKeyMVMBANQHCPDLML-UHFFFAOYSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.47
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

4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
CID 134299385
4-[2-(3-fluoro-6,6-dimethylcyclohexa-1,3-dien-1-yl)prop-2-enyl]-4-(2-methylprop-2-enyl)-3,5-dihydro-2H-pyridine
CID 155485480
(3S)-N-cyclohexyl-3,7-dimethyloct-6-en-1-imine
CID 13509326
2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544
8-Pentyl-6,7,8,8a-tetrahydroquinoline
CID 57045796
4a,6a,10a,11-tetrahydro-4H-benzo[c][1]benzazepine
CID 57078566
2-[(4S)-4-cyclohex-2-en-1-ylcyclohex-2-en-1-yl]-2H-azirine
CID 70325313
2-cyclopropyl-N-[(2S)-4,8-dimethylnon-7-en-2-yl]-3-methylheptan-1-imine
CID 70961241
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
CID 89973111
3-(2-Methylbutylidene)-4-propyl-2,4,5,6,7,8-hexahydroazonine
CID 90769610

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine?
The IUPAC name of 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine (CID 91307077) is 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine.
What is the SMILES notation for 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine?
The canonical SMILES for 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine is C=C(C)CCCC(C1=CC=C(C)CC1)C1C=N1.
What is the InChIKey of 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine?
The InChIKey is MVMBANQHCPDLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-12(2)5-4-6-15(16-11-17-16)14-9-7-13(3)8-10-14/h7,9,11,15-16H,1,4-6,8,10H2,2-3H3.
What are the key properties of 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine?
2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine has a molecular weight of 229.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine is sourced from PubChem (CID 91307077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).