6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one

C12H13ClO2 — CID 132551426

IUPAC6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one
SMILESCC(C)C1Cc2cc(Cl)ccc2OC1=O
InChIInChI=1S/C12H13ClO2/c1-7(2)10-6-8-5-9(13)3-4-11(8)15-12(10)14/h3-5,7,10H,6H2,1-2H3
InChIKeyDDLPQMLJGLWTCY-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.07
Rot. Bonds1

About 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one

6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one (PubChem CID 132551426) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one
PubChem CID132551426
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one
SMILESCC(C)C1Cc2cc(Cl)ccc2OC1=O
InChIInChI=1S/C12H13ClO2/c1-7(2)10-6-8-5-9(13)3-4-11(8)15-12(10)14/h3-5,7,10H,6H2,1-2H3
InChIKeyDDLPQMLJGLWTCY-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
CID 175653078
7-tert-butyl-3-propan-2-yl-3,4-dihydrochromen-2-one
CID 175884214
2,8-dichloro-N-methyl-11,12-dihydro-10H-benzo[b][1]benzoxocin-11-amine;hydrochloride
CID 19864656
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200866
6-chloro-2-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165482860
(2S)-2-bromo-5-chloro-2,3-dihydro-1-benzofuran
CID 142930046
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
6-chloro-4H-1,3-benzodioxin-2-one
CID 84769509
3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
CID 78358085
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one (CID 132551426) is 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one is CC(C)C1Cc2cc(Cl)ccc2OC1=O.
What is the InChIKey of 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one?
The InChIKey is DDLPQMLJGLWTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7(2)10-6-8-5-9(13)3-4-11(8)15-12(10)14/h3-5,7,10H,6H2,1-2H3.
What are the key properties of 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one?
6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one has a molecular weight of 224.69 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 132551426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).