methyl 2H-pyran-4-carboxylate;hydrochloride

C7H9ClO3 — CID 172806562

IUPACmethyl 2H-pyran-4-carboxylate;hydrochloride
SMILESCOC(=O)C1=CCOC=C1.Cl
InChIInChI=1S/C7H8O3.ClH/c1-9-7(8)6-2-4-10-5-3-6;/h2-4H,5H2,1H3;1H
InChIKeyRPAYHQYQTKRPGE-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.05
Rot. Bonds1

About methyl 2H-pyran-4-carboxylate;hydrochloride

methyl 2H-pyran-4-carboxylate;hydrochloride (PubChem CID 172806562) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is methyl 2H-pyran-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2H-pyran-4-carboxylate;hydrochloride
PubChem CID172806562
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Namemethyl 2H-pyran-4-carboxylate;hydrochloride
SMILESCOC(=O)C1=CCOC=C1.Cl
InChIInChI=1S/C7H8O3.ClH/c1-9-7(8)6-2-4-10-5-3-6;/h2-4H,5H2,1H3;1H
InChIKeyRPAYHQYQTKRPGE-UHFFFAOYSA-N
XLogP1.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2H-pyran-4-ylmethyl acetate
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methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
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dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
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methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2H-pyran-4-carboxylate;hydrochloride?
The IUPAC name of methyl 2H-pyran-4-carboxylate;hydrochloride (CID 172806562) is methyl 2H-pyran-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2H-pyran-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 2H-pyran-4-carboxylate;hydrochloride is COC(=O)C1=CCOC=C1.Cl.
What is the InChIKey of methyl 2H-pyran-4-carboxylate;hydrochloride?
The InChIKey is RPAYHQYQTKRPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.ClH/c1-9-7(8)6-2-4-10-5-3-6;/h2-4H,5H2,1H3;1H.
What are the key properties of methyl 2H-pyran-4-carboxylate;hydrochloride?
methyl 2H-pyran-4-carboxylate;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-pyran-4-carboxylate;hydrochloride is sourced from PubChem (CID 172806562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).