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

C11H11ClO2 — CID 154199414

IUPAC2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone
SMILESO=C(CCl)C1CCc2ccccc2O1
InChIInChI=1S/C11H11ClO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,11H,5-7H2
InChIKeyNFPQVHVIHCVMHJ-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.19
Rot. Bonds2

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

2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone (PubChem CID 154199414) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone
PubChem CID154199414
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone
SMILESO=C(CCl)C1CCc2ccccc2O1
InChIInChI=1S/C11H11ClO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,11H,5-7H2
InChIKeyNFPQVHVIHCVMHJ-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone (CID 154199414) is 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone is O=C(CCl)C1CCc2ccccc2O1.
What is the InChIKey of 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
The InChIKey is NFPQVHVIHCVMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c12-7-9(13)11-6-5-8-3-1-2-4-10(8)14-11/h1-4,11H,5-7H2.
What are the key properties of 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone?
2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone has a molecular weight of 210.66 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-dihydro-2H-chromen-2-yl)ethanone is sourced from PubChem (CID 154199414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).