(3,5-dimethylphenyl)methyl carbonochloridate

C10H11ClO2 — CID 13305535

IUPAC(3,5-dimethylphenyl)methyl carbonochloridate
SMILESCc1cc(C)cc(COC(=O)Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7-3-8(2)5-9(4-7)6-13-10(11)12/h3-5H,6H2,1-2H3
InChIKeyUZKOTWONCLAMED-UHFFFAOYSA-N
MW198.65 g/mol
LogP3.18
Rot. Bonds2

About (3,5-dimethylphenyl)methyl carbonochloridate

(3,5-dimethylphenyl)methyl carbonochloridate (PubChem CID 13305535) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl carbonochloridate
PubChem CID13305535
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(3,5-dimethylphenyl)methyl carbonochloridate
SMILESCc1cc(C)cc(COC(=O)Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7-3-8(2)5-9(4-7)6-13-10(11)12/h3-5H,6H2,1-2H3
InChIKeyUZKOTWONCLAMED-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-3,5-dimethylphenyl)methyl carbonochloridate
CID 83823720
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
benzyl carbonochloridate;toluene
CID 86663382
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
benzyl carbonochloridate
CID 10387
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
(3,5-dimethylphenyl) carbonochloridate
CID 22026189
(3,5-dimethylphenyl)methyl pyrazine-2-carboxylate
CID 17428240
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl carbonochloridate?
The IUPAC name of (3,5-dimethylphenyl)methyl carbonochloridate (CID 13305535) is (3,5-dimethylphenyl)methyl carbonochloridate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl carbonochloridate?
The canonical SMILES for (3,5-dimethylphenyl)methyl carbonochloridate is Cc1cc(C)cc(COC(=O)Cl)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl carbonochloridate?
The InChIKey is UZKOTWONCLAMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7-3-8(2)5-9(4-7)6-13-10(11)12/h3-5H,6H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl carbonochloridate?
(3,5-dimethylphenyl)methyl carbonochloridate has a molecular weight of 198.65 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl carbonochloridate is sourced from PubChem (CID 13305535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).