6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid

C11H11ClO3 — CID 171787802

IUPAC6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
SMILESCOc1c(Cl)cc2c(c1C(=O)O)CCC2
InChIInChI=1S/C11H11ClO3/c1-15-10-8(12)5-6-3-2-4-7(6)9(10)11(13)14/h5H,2-4H2,1H3,(H,13,14)
InChIKeyKXTNUPMKCCQVDD-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.54
Rot. Bonds2

About 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid

6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid (PubChem CID 171787802) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
PubChem CID171787802
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
SMILESCOc1c(Cl)cc2c(c1C(=O)O)CCC2
InChIInChI=1S/C11H11ClO3/c1-15-10-8(12)5-6-3-2-4-7(6)9(10)11(13)14/h5H,2-4H2,1H3,(H,13,14)
InChIKeyKXTNUPMKCCQVDD-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
6-amino-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 84675013
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
CID 117454477
methyl 6-chloro-5-(difluoromethoxy)-2,3-dihydro-1H-indene-4-carboxylate
CID 171787737
2-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117390078
methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate
CID 171787922
1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]cyclopropan-1-ol
CID 117420830
1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
CID 117450858
2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117498092
5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
CID 84797146
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid?
The IUPAC name of 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid (CID 171787802) is 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid is COc1c(Cl)cc2c(c1C(=O)O)CCC2.
What is the InChIKey of 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid?
The InChIKey is KXTNUPMKCCQVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-15-10-8(12)5-6-3-2-4-7(6)9(10)11(13)14/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid?
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid has a molecular weight of 226.66 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 171787802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).