5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride

C10H11ClO2 — CID 143307549

IUPAC5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
SMILESCOC1(C)C=CC=C(C(=O)Cl)C=C1
InChIInChI=1S/C10H11ClO2/c1-10(13-2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3
InChIKeyPOQXKBRDTMSOJR-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.21
Rot. Bonds2

About 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride

5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride (PubChem CID 143307549) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride.

Molecular Properties

Compound Name5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
PubChem CID143307549
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
SMILESCOC1(C)C=CC=C(C(=O)Cl)C=C1
InChIInChI=1S/C10H11ClO2/c1-10(13-2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3
InChIKeyPOQXKBRDTMSOJR-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride?
The IUPAC name of 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride (CID 143307549) is 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride.
What is the SMILES notation for 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride?
The canonical SMILES for 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride is COC1(C)C=CC=C(C(=O)Cl)C=C1.
What is the InChIKey of 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride?
The InChIKey is POQXKBRDTMSOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-10(13-2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3.
What are the key properties of 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride?
5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride has a molecular weight of 198.65 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride is sourced from PubChem (CID 143307549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).