2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one

C12H11ClO2 — CID 175855067

IUPAC2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one
SMILES[2H]C1=C([2H])OC2=CC(C(=O)C(C)Cl)=CCC2=C1
InChIInChI=1S/C12H11ClO2/c1-8(13)12(14)10-5-4-9-3-2-6-15-11(9)7-10/h2-3,5-8H,4H2,1H3/i2D,6D
InChIKeyVLJNUUNEHOLCMX-ZJTJSSCZSA-N
MW224.68 g/mol
LogP2.87
Rot. Bonds2

About 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one

2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one (PubChem CID 175855067) has the molecular formula C12H11ClO2 and a molecular weight of 224.68 g/mol. Its IUPAC name is 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one
PubChem CID175855067
Molecular FormulaC12H11ClO2
Molecular Weight224.68 g/mol
Exact Mass224.06
IUPAC Name2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one
SMILES[2H]C1=C([2H])OC2=CC(C(=O)C(C)Cl)=CCC2=C1
InChIInChI=1S/C12H11ClO2/c1-8(13)12(14)10-5-4-9-3-2-6-15-11(9)7-10/h2-3,5-8H,4H2,1H3/i2D,6D
InChIKeyVLJNUUNEHOLCMX-ZJTJSSCZSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 52.87
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-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one (CID 175855067) is 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one is [2H]C1=C([2H])OC2=CC(C(=O)C(C)Cl)=CCC2=C1.
What is the InChIKey of 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one?
The InChIKey is VLJNUUNEHOLCMX-ZJTJSSCZSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-8(13)12(14)10-5-4-9-3-2-6-15-11(9)7-10/h2-3,5-8H,4H2,1H3/i2D,6D.
What are the key properties of 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one?
2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one has a molecular weight of 224.68 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-dideuterio-5H-chromen-7-yl)propan-1-one is sourced from PubChem (CID 175855067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).