1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid

C24H23ClO3 — CID 160873759

IUPAC1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid
SMILESCc1ccc2c(c1)C(C)C(C(=O)Cl)=C2.Cc1ccc2c(c1)C(C)C(C(=O)O)=C2
InChIInChI=1S/C12H11ClO.C12H12O2/c2*1-7-3-4-9-6-11(12(13)14)8(2)10(9)5-7/h3-6,8H,1-2H3;3-6,8H,1-2H3,(H,13,14)
InChIKeySMCMCNHKHQKYLL-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.84
Rot. Bonds2

About 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid

1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid (PubChem CID 160873759) has the molecular formula C24H23ClO3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid
PubChem CID160873759
Molecular FormulaC24H23ClO3
Molecular Weight394.90 g/mol
Exact Mass394.13
IUPAC Name1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid
SMILESCc1ccc2c(c1)C(C)C(C(=O)Cl)=C2.Cc1ccc2c(c1)C(C)C(C(=O)O)=C2
InChIInChI=1S/C12H11ClO.C12H12O2/c2*1-7-3-4-9-6-11(12(13)14)8(2)10(9)5-7/h3-6,8H,1-2H3;3-6,8H,1-2H3,(H,13,14)
InChIKeySMCMCNHKHQKYLL-UHFFFAOYSA-N
XLogP5.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,6-dimethyl-1H-inden-2-yl)ethanone
CID 15338835
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840
1-hydroxy-6-methyl-1H-indene-2-carbaldehyde
CID 121220884
2,6,9,10-tetramethyl-9,10-dihydroanthracene
CID 140827349
2-(2-fluoro-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 81009348
3-hydroxy-5-methyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 82125637
2-carboxy-5-methylphenolate
CID 54675829
7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11200014
(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934688
fluoroethane;2-(1-fluoroethyl)-6-methyl-2H-chromene-3-carboxylic acid;fluoromethane
CID 142959151
[(2R,3S,4R)-3,4-dihydroxy-2,6-dimethyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
CID 6545382
4-methylbenzoyl chloride
CID 13405

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid?
The IUPAC name of 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid (CID 160873759) is 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid.
What is the SMILES notation for 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid?
The canonical SMILES for 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid is Cc1ccc2c(c1)C(C)C(C(=O)Cl)=C2.Cc1ccc2c(c1)C(C)C(C(=O)O)=C2.
What is the InChIKey of 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid?
The InChIKey is SMCMCNHKHQKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO.C12H12O2/c2*1-7-3-4-9-6-11(12(13)14)8(2)10(9)5-7/h3-6,8H,1-2H3;3-6,8H,1-2H3,(H,13,14).
What are the key properties of 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid?
1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid has a molecular weight of 394.90 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-1H-indene-2-carbonyl chloride;1,6-dimethyl-1H-indene-2-carboxylic acid is sourced from PubChem (CID 160873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).