2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C16H19NO3 — CID 103997148

IUPAC2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C16H19NO3/c18-15(11-4-2-1-3-5-11)17-9-13-7-6-12(16(19)20)8-14(13)10-17/h6-8,11H,1-5,9-10H2,(H,19,20)
InChIKeyDUSJBIKZEHYAIY-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.81
Rot. Bonds2

About 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997148) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997148
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2
InChIInChI=1S/C16H19NO3/c18-15(11-4-2-1-3-5-11)17-9-13-7-6-12(16(19)20)8-14(13)10-17/h6-8,11H,1-5,9-10H2,(H,19,20)
InChIKeyDUSJBIKZEHYAIY-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
2-(3-methoxycyclobutanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 136556441
2-(2-methylcyclopentanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107175900
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 119046202
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535121
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997148) is 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2.
What is the InChIKey of 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is DUSJBIKZEHYAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(11-4-2-1-3-5-11)17-9-13-7-6-12(16(19)20)8-14(13)10-17/h6-8,11H,1-5,9-10H2,(H,19,20).
What are the key properties of 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).