4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne

C10H11Cl — CID 155265366

IUPAC4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne
SMILESCC(C)C1=CC=C(Cl)C#CC1
InChIInChI=1S/C10H11Cl/c1-8(2)9-4-3-5-10(11)7-6-9/h6-8H,4H2,1-2H3
InChIKeyMZBGPWMKZVRWIL-UHFFFAOYSA-N
MW166.65 g/mol
LogP3.10
Rot. Bonds1

About 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne

4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne (PubChem CID 155265366) has the molecular formula C10H11Cl and a molecular weight of 166.65 g/mol. Its IUPAC name is 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne
PubChem CID155265366
Molecular FormulaC10H11Cl
Molecular Weight166.65 g/mol
Exact Mass166.05
IUPAC Name4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne
SMILESCC(C)C1=CC=C(Cl)C#CC1
InChIInChI=1S/C10H11Cl/c1-8(2)9-4-3-5-10(11)7-6-9/h6-8H,4H2,1-2H3
InChIKeyMZBGPWMKZVRWIL-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne?
The IUPAC name of 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne (CID 155265366) is 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne.
What is the SMILES notation for 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne?
The canonical SMILES for 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne is CC(C)C1=CC=C(Cl)C#CC1.
What is the InChIKey of 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne?
The InChIKey is MZBGPWMKZVRWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl/c1-8(2)9-4-3-5-10(11)7-6-9/h6-8H,4H2,1-2H3.
What are the key properties of 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne?
4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne has a molecular weight of 166.65 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-propan-2-ylcyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 155265366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).