6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one

C14H17ClO2 — CID 114673000

IUPAC6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
SMILESCC(C)(C)CC1CC(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C14H17ClO2/c1-14(2,3)8-10-7-12(16)11-6-9(15)4-5-13(11)17-10/h4-6,10H,7-8H2,1-3H3
InChIKeyFHDFYVAOCDJPAP-UHFFFAOYSA-N
MW252.74 g/mol
LogP4.11
Rot. Bonds1

About 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one

6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one (PubChem CID 114673000) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
PubChem CID114673000
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one
SMILESCC(C)(C)CC1CC(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C14H17ClO2/c1-14(2,3)8-10-7-12(16)11-6-9(15)4-5-13(11)17-10/h4-6,10H,7-8H2,1-3H3
InChIKeyFHDFYVAOCDJPAP-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one (CID 114673000) is 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one is CC(C)(C)CC1CC(=O)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
The InChIKey is FHDFYVAOCDJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-14(2,3)8-10-7-12(16)11-6-9(15)4-5-13(11)17-10/h4-6,10H,7-8H2,1-3H3.
What are the key properties of 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one?
6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one has a molecular weight of 252.74 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,2-dimethylpropyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114673000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).