4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one

C12H9ClO4 — CID 130761207

IUPAC4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1C1OCCO1
InChIInChI=1S/C12H9ClO4/c13-10-7-3-1-2-4-8(7)17-11(14)9(10)12-15-5-6-16-12/h1-4,12H,5-6H2
InChIKeyYVMQAONWNDVAIF-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.49
Rot. Bonds1

About 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one

4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one (PubChem CID 130761207) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one.

Molecular Properties

Compound Name4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one
PubChem CID130761207
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1C1OCCO1
InChIInChI=1S/C12H9ClO4/c13-10-7-3-1-2-4-8(7)17-11(14)9(10)12-15-5-6-16-12/h1-4,12H,5-6H2
InChIKeyYVMQAONWNDVAIF-UHFFFAOYSA-N
XLogP2.49
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one?
The IUPAC name of 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one (CID 130761207) is 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one.
What is the SMILES notation for 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one?
The canonical SMILES for 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one is O=c1oc2ccccc2c(Cl)c1C1OCCO1.
What is the InChIKey of 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one?
The InChIKey is YVMQAONWNDVAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c13-10-7-3-1-2-4-8(7)17-11(14)9(10)12-15-5-6-16-12/h1-4,12H,5-6H2.
What are the key properties of 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one?
4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one has a molecular weight of 252.65 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,3-dioxolan-2-yl)chromen-2-one is sourced from PubChem (CID 130761207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).