1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid

C10H12ClNO2 — CID 112716624

IUPAC1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid
SMILESCC1CCc2c(c[nH]c2Cl)C1C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-5-2-3-6-7(4-12-9(6)11)8(5)10(13)14/h4-5,8,12H,2-3H2,1H3,(H,13,14)
InChIKeyQGCJTBYXTQJXKV-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.42
Rot. Bonds1

About 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid

1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid (PubChem CID 112716624) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid
PubChem CID112716624
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid
SMILESCC1CCc2c(c[nH]c2Cl)C1C(=O)O
InChIInChI=1S/C10H12ClNO2/c1-5-2-3-6-7(4-12-9(6)11)8(5)10(13)14/h4-5,8,12H,2-3H2,1H3,(H,13,14)
InChIKeyQGCJTBYXTQJXKV-UHFFFAOYSA-N
XLogP2.42
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
The IUPAC name of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid (CID 112716624) is 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid.
What is the SMILES notation for 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
The canonical SMILES for 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid is CC1CCc2c(c[nH]c2Cl)C1C(=O)O.
What is the InChIKey of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
The InChIKey is QGCJTBYXTQJXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-5-2-3-6-7(4-12-9(6)11)8(5)10(13)14/h4-5,8,12H,2-3H2,1H3,(H,13,14).
What are the key properties of 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid has a molecular weight of 213.66 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid is sourced from PubChem (CID 112716624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).