2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone

C11H10Cl2O2 — CID 116827170

IUPAC2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
SMILESO=C(c1ccc2c(c1)CCCO2)C(Cl)Cl
InChIInChI=1S/C11H10Cl2O2/c12-11(13)10(14)8-3-4-9-7(6-8)2-1-5-15-9/h3-4,6,11H,1-2,5H2
InChIKeySTBBLTPSOMZLSS-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.00
Rot. Bonds2

About 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone

2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone (PubChem CID 116827170) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
PubChem CID116827170
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
SMILESO=C(c1ccc2c(c1)CCCO2)C(Cl)Cl
InChIInChI=1S/C11H10Cl2O2/c12-11(13)10(14)8-3-4-9-7(6-8)2-1-5-15-9/h3-4,6,11H,1-2,5H2
InChIKeySTBBLTPSOMZLSS-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
CID 116918231
3-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropan-1-one
CID 116826629
4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103500042
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
3,4-dihydro-2H-chromen-6-yl-(3,4,5-trifluorophenyl)methanone
CID 63187549
3,4-dihydro-2H-chromen-6-yl-(2,4,6-trifluorophenyl)methanone
CID 65101149
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
3,4-dihydro-2H-chromen-6-yl-(3-methylphenyl)methanone
CID 54908650
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone (CID 116827170) is 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone is O=C(c1ccc2c(c1)CCCO2)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone?
The InChIKey is STBBLTPSOMZLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c12-11(13)10(14)8-3-4-9-7(6-8)2-1-5-15-9/h3-4,6,11H,1-2,5H2.
What are the key properties of 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone?
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone has a molecular weight of 245.10 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone is sourced from PubChem (CID 116827170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).