(5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate

C10H11ClO2 — CID 89492283

IUPAC(5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate
SMILESCC1C=CC=C(COC(=O)Cl)C=C1
InChIInChI=1S/C10H11ClO2/c1-8-3-2-4-9(6-5-8)7-13-10(11)12/h2-6,8H,7H2,1H3
InChIKeyBQVMBULXFQFCNN-UHFFFAOYSA-N
MW198.65 g/mol
LogP3.05
Rot. Bonds2

About (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate

(5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate (PubChem CID 89492283) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate
PubChem CID89492283
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate
SMILESCC1C=CC=C(COC(=O)Cl)C=C1
InChIInChI=1S/C10H11ClO2/c1-8-3-2-4-9(6-5-8)7-13-10(11)12/h2-6,8H,7H2,1H3
InChIKeyBQVMBULXFQFCNN-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate?
The IUPAC name of (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate (CID 89492283) is (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate.
What is the SMILES notation for (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate?
The canonical SMILES for (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate is CC1C=CC=C(COC(=O)Cl)C=C1.
What is the InChIKey of (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate?
The InChIKey is BQVMBULXFQFCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-8-3-2-4-9(6-5-8)7-13-10(11)12/h2-6,8H,7H2,1H3.
What are the key properties of (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate?
(5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate has a molecular weight of 198.65 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylcyclohepta-1,3,6-trien-1-yl)methyl carbonochloridate is sourced from PubChem (CID 89492283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).