2-butan-2-ylbenzene-1,3-dicarbonyl chloride

C12H12Cl2O2 — CID 139767662

IUPAC2-butan-2-ylbenzene-1,3-dicarbonyl chloride
SMILESCCC(C)c1c(C(=O)Cl)cccc1C(=O)Cl
InChIInChI=1S/C12H12Cl2O2/c1-3-7(2)10-8(11(13)15)5-4-6-9(10)12(14)16/h4-7H,3H2,1-2H3
InChIKeyFHXREYXNNZPTCR-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.96
Rot. Bonds4

About 2-butan-2-ylbenzene-1,3-dicarbonyl chloride

2-butan-2-ylbenzene-1,3-dicarbonyl chloride (PubChem CID 139767662) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 2-butan-2-ylbenzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2-butan-2-ylbenzene-1,3-dicarbonyl chloride
PubChem CID139767662
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name2-butan-2-ylbenzene-1,3-dicarbonyl chloride
SMILESCCC(C)c1c(C(=O)Cl)cccc1C(=O)Cl
InChIInChI=1S/C12H12Cl2O2/c1-3-7(2)10-8(11(13)15)5-4-6-9(10)12(14)16/h4-7H,3H2,1-2H3
InChIKeyFHXREYXNNZPTCR-UHFFFAOYSA-N
XLogP3.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
[2,3-di(butan-2-yl)phenyl]-phenylmethanone
CID 67337548
2-(2-methylpentan-3-yl)benzoyl chloride
CID 54322055
2-butan-2-yloxybenzoyl chloride
CID 134306055
2-(2-methylbutoxy)benzoyl chloride
CID 139627306
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
2-butan-2-yl-6-carbamoylbenzoic acid
CID 174916256
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
2-ethylsulfonylbenzoyl chloride
CID 18978016
2-propan-2-yloxybenzoyl chloride
CID 15921914

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylbenzene-1,3-dicarbonyl chloride?
The IUPAC name of 2-butan-2-ylbenzene-1,3-dicarbonyl chloride (CID 139767662) is 2-butan-2-ylbenzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2-butan-2-ylbenzene-1,3-dicarbonyl chloride?
The canonical SMILES for 2-butan-2-ylbenzene-1,3-dicarbonyl chloride is CCC(C)c1c(C(=O)Cl)cccc1C(=O)Cl.
What is the InChIKey of 2-butan-2-ylbenzene-1,3-dicarbonyl chloride?
The InChIKey is FHXREYXNNZPTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-3-7(2)10-8(11(13)15)5-4-6-9(10)12(14)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-butan-2-ylbenzene-1,3-dicarbonyl chloride?
2-butan-2-ylbenzene-1,3-dicarbonyl chloride has a molecular weight of 259.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylbenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 139767662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).