2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne

C14H12 — CID 163604977

IUPAC2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne
SMILESCc1ccccc1C1=CCC#CC=C1
InChIInChI=1S/C14H12/c1-12-8-6-7-11-14(12)13-9-4-2-3-5-10-13/h4,6-11H,5H2,1H3
InChIKeyHAYSJGTWVDXSFJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.34
Rot. Bonds1

About 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne

2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne (PubChem CID 163604977) has the molecular formula C14H12 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne
PubChem CID163604977
Molecular FormulaC14H12
Molecular Weight180.25 g/mol
Exact Mass180.09
IUPAC Name2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne
SMILESCc1ccccc1C1=CCC#CC=C1
InChIInChI=1S/C14H12/c1-12-8-6-7-11-14(12)13-9-4-2-3-5-10-13/h4,6-11H,5H2,1H3
InChIKeyHAYSJGTWVDXSFJ-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
1-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-methylbenzene
CID 175266507
dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
CID 162166796
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
2-methyl-1-(2-methylphenyl)-3H-isoquinoline
CID 21053257
2-methyl-1-[5-(2-methylphenyl)thiophen-2-yl]propan-1-amine
CID 43363500
1-methyl-2-(6-methylcyclohexa-1,5-dien-1-yl)benzene
CID 123864976
3-methyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene
CID 142835495
1,2-xylene
CID 173422016
1,3-bis(2-methylphenyl)-2-benzofuran
CID 59096365
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
ethane;1,3,5-tris(2-methylphenyl)benzene
CID 157145659

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne?
The IUPAC name of 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne (CID 163604977) is 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne.
What is the SMILES notation for 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne?
The canonical SMILES for 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne is Cc1ccccc1C1=CCC#CC=C1.
What is the InChIKey of 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne?
The InChIKey is HAYSJGTWVDXSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12/c1-12-8-6-7-11-14(12)13-9-4-2-3-5-10-13/h4,6-11H,5H2,1H3.
What are the key properties of 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne?
2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne has a molecular weight of 180.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)cyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 163604977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).