3-chloro-2,2-dimethyl-3H-chromen-4-one

C11H11ClO2 — CID 12531632

IUPAC3-chloro-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1Cl
InChIInChI=1S/C11H11ClO2/c1-11(2)10(12)9(13)7-5-3-4-6-8(7)14-11/h3-6,10H,1-2H3
InChIKeyZKJFAHOAIPVHDS-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.65
Rot. Bonds

About 3-chloro-2,2-dimethyl-3H-chromen-4-one

3-chloro-2,2-dimethyl-3H-chromen-4-one (PubChem CID 12531632) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-3H-chromen-4-one
PubChem CID12531632
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name3-chloro-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1Cl
InChIInChI=1S/C11H11ClO2/c1-11(2)10(12)9(13)7-5-3-4-6-8(7)14-11/h3-6,10H,1-2H3
InChIKeyZKJFAHOAIPVHDS-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.65
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

2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one
CID 23465628
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
3-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-3-phenylpropanamide
CID 23465761
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
2-hydroxy-3-methyl-2-(4-methylphenyl)-3H-chromen-4-one
CID 57131800
2-(cyclobutylmethyl)-2-methyl-3H-chromen-4-one
CID 114671506
2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
CID 58564303
4,4-dimethyl-1H-chromeno[4,3-d][1,3]thiazol-2-one
CID 81137022
2-[(3R,4R)-3,4-dichloro-5,5-dimethyl-2-oxooxolan-3-yl]isoindole-1,3-dione
CID 11131257
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 3-chloro-2,2-dimethyl-3H-chromen-4-one (CID 12531632) is 3-chloro-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-3H-chromen-4-one is CC1(C)Oc2ccccc2C(=O)C1Cl.
What is the InChIKey of 3-chloro-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is ZKJFAHOAIPVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-11(2)10(12)9(13)7-5-3-4-6-8(7)14-11/h3-6,10H,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-3H-chromen-4-one?
3-chloro-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 210.66 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 12531632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).