formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate

C11H8Cl2O4 — CID 88783851

IUPACformyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
SMILESO=COC(=O)C1C(Oc2ccccc2)C1(Cl)Cl
InChIInChI=1S/C11H8Cl2O4/c12-11(13)8(10(15)16-6-14)9(11)17-7-4-2-1-3-5-7/h1-6,8-9H
InChIKeyLQKSTQRIHOIHBX-UHFFFAOYSA-N
MW275.09 g/mol
LogP1.94
Rot. Bonds4

About formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate

formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate (PubChem CID 88783851) has the molecular formula C11H8Cl2O4 and a molecular weight of 275.09 g/mol. Its IUPAC name is formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Nameformyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
PubChem CID88783851
Molecular FormulaC11H8Cl2O4
Molecular Weight275.09 g/mol
Exact Mass273.98
IUPAC Nameformyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
SMILESO=COC(=O)C1C(Oc2ccccc2)C1(Cl)Cl
InChIInChI=1S/C11H8Cl2O4/c12-11(13)8(10(15)16-6-14)9(11)17-7-4-2-1-3-5-7/h1-6,8-9H
InChIKeyLQKSTQRIHOIHBX-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
The IUPAC name of formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate (CID 88783851) is formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate.
What is the SMILES notation for formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
The canonical SMILES for formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate is O=COC(=O)C1C(Oc2ccccc2)C1(Cl)Cl.
What is the InChIKey of formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
The InChIKey is LQKSTQRIHOIHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O4/c12-11(13)8(10(15)16-6-14)9(11)17-7-4-2-1-3-5-7/h1-6,8-9H.
What are the key properties of formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate has a molecular weight of 275.09 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate is sourced from PubChem (CID 88783851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).