5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

C10H9ClO3 — CID 165462903

IUPAC5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1cc2c(cc1Cl)CC(C(=O)O)O2
InChIInChI=1S/C10H9ClO3/c1-5-2-8-6(3-7(5)11)4-9(14-8)10(12)13/h2-3,9H,4H2,1H3,(H,12,13)
InChIKeyBKEDVUKZHFGYIA-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.04
Rot. Bonds1

About 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 165462903) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID165462903
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1cc2c(cc1Cl)CC(C(=O)O)O2
InChIInChI=1S/C10H9ClO3/c1-5-2-8-6(3-7(5)11)4-9(14-8)10(12)13/h2-3,9H,4H2,1H3,(H,12,13)
InChIKeyBKEDVUKZHFGYIA-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165466089
5,6-difluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462905
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354801
(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124699315
2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 119172034
4,6-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 139885956
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952828
(2R)-2-cyclopropyl-2-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
CID 124699351
1-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 102553850
1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 71724269

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 165462903) is 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid is Cc1cc2c(cc1Cl)CC(C(=O)O)O2.
What is the InChIKey of 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is BKEDVUKZHFGYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-5-2-8-6(3-7(5)11)4-9(14-8)10(12)13/h2-3,9H,4H2,1H3,(H,12,13).
What are the key properties of 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 212.63 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 165462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).