3-chloropropyl 2H-pyran-3-carboxylate

C9H11ClO3 — CID 70491899

IUPAC3-chloropropyl 2H-pyran-3-carboxylate
SMILESO=C(OCCCCl)C1=CC=COC1
InChIInChI=1S/C9H11ClO3/c10-4-2-6-13-9(11)8-3-1-5-12-7-8/h1,3,5H,2,4,6-7H2
InChIKeyAPDOYGMYGHTUKU-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.63
Rot. Bonds4

About 3-chloropropyl 2H-pyran-3-carboxylate

3-chloropropyl 2H-pyran-3-carboxylate (PubChem CID 70491899) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-chloropropyl 2H-pyran-3-carboxylate.

Molecular Properties

Compound Name3-chloropropyl 2H-pyran-3-carboxylate
PubChem CID70491899
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name3-chloropropyl 2H-pyran-3-carboxylate
SMILESO=C(OCCCCl)C1=CC=COC1
InChIInChI=1S/C9H11ClO3/c10-4-2-6-13-9(11)8-3-1-5-12-7-8/h1,3,5H,2,4,6-7H2
InChIKeyAPDOYGMYGHTUKU-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
propyl 2H-oxete-3-carboxylate
CID 54467668
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033118
12-chlorododecyl benzoate
CID 89400525
6-chlorohexyl furan-2-carboxylate
CID 91704997
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
4-chlorobutyl 4-bromobenzoate
CID 16743393
3-chloropropyl 2-methylbenzoate
CID 101290040
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033116
3-chloropropyl 2,4-diaminobenzoate
CID 19862798
6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2H-pyran-3-carboxylate?
The IUPAC name of 3-chloropropyl 2H-pyran-3-carboxylate (CID 70491899) is 3-chloropropyl 2H-pyran-3-carboxylate.
What is the SMILES notation for 3-chloropropyl 2H-pyran-3-carboxylate?
The canonical SMILES for 3-chloropropyl 2H-pyran-3-carboxylate is O=C(OCCCCl)C1=CC=COC1.
What is the InChIKey of 3-chloropropyl 2H-pyran-3-carboxylate?
The InChIKey is APDOYGMYGHTUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c10-4-2-6-13-9(11)8-3-1-5-12-7-8/h1,3,5H,2,4,6-7H2.
What are the key properties of 3-chloropropyl 2H-pyran-3-carboxylate?
3-chloropropyl 2H-pyran-3-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2H-pyran-3-carboxylate is sourced from PubChem (CID 70491899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).