(3-ethynylphenyl)methyl carbonochloridate

C10H7ClO2 — CID 138585754

IUPAC(3-ethynylphenyl)methyl carbonochloridate
SMILESC#Cc1cccc(COC(=O)Cl)c1
InChIInChI=1S/C10H7ClO2/c1-2-8-4-3-5-9(6-8)7-13-10(11)12/h1,3-6H,7H2
InChIKeyFQGNSLRQBSVYOT-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.54
Rot. Bonds2

About (3-ethynylphenyl)methyl carbonochloridate

(3-ethynylphenyl)methyl carbonochloridate (PubChem CID 138585754) has the molecular formula C10H7ClO2 and a molecular weight of 194.62 g/mol. Its IUPAC name is (3-ethynylphenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(3-ethynylphenyl)methyl carbonochloridate
PubChem CID138585754
Molecular FormulaC10H7ClO2
Molecular Weight194.62 g/mol
Exact Mass194.01
IUPAC Name(3-ethynylphenyl)methyl carbonochloridate
SMILESC#Cc1cccc(COC(=O)Cl)c1
InChIInChI=1S/C10H7ClO2/c1-2-8-4-3-5-9(6-8)7-13-10(11)12/h1,3-6H,7H2
InChIKeyFQGNSLRQBSVYOT-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl carbonochloridate
CID 10387
(3-tert-butylphenyl)methyl carbonochloridate
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[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
benzyl carbonochloridate;toluene
CID 86663382
methyl 3-[(3-ethynylphenyl)methylsulfonyl]-2-methylpropanoate
CID 167941278
CID 142234695
CID 142234695
(3-bromophenyl)methyl prop-2-ynoate
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(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
azetidine-3-carbonyl chloride;benzyl carbonochloridate
CID 175294608
2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
CID 88660906
3-ethynylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl)methyl carbonochloridate?
The IUPAC name of (3-ethynylphenyl)methyl carbonochloridate (CID 138585754) is (3-ethynylphenyl)methyl carbonochloridate.
What is the SMILES notation for (3-ethynylphenyl)methyl carbonochloridate?
The canonical SMILES for (3-ethynylphenyl)methyl carbonochloridate is C#Cc1cccc(COC(=O)Cl)c1.
What is the InChIKey of (3-ethynylphenyl)methyl carbonochloridate?
The InChIKey is FQGNSLRQBSVYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2/c1-2-8-4-3-5-9(6-8)7-13-10(11)12/h1,3-6H,7H2.
What are the key properties of (3-ethynylphenyl)methyl carbonochloridate?
(3-ethynylphenyl)methyl carbonochloridate has a molecular weight of 194.62 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl)methyl carbonochloridate is sourced from PubChem (CID 138585754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).