1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid

C13H13NO3 — CID 62231698

IUPAC1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C13H13NO3/c15-11(13(5-6-13)12(16)17)14-7-9-3-1-2-4-10(9)8-14/h1-4H,5-8H2,(H,16,17)
InChIKeyRENDIPWTRHVRMG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.39
Rot. Bonds2

About 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid

1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 62231698) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID62231698
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1
InChIInChI=1S/C13H13NO3/c15-11(13(5-6-13)12(16)17)14-7-9-3-1-2-4-10(9)8-14/h1-4H,5-8H2,(H,16,17)
InChIKeyRENDIPWTRHVRMG-UHFFFAOYSA-N
XLogP1.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid (CID 62231698) is 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1.
What is the InChIKey of 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is RENDIPWTRHVRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-11(13(5-6-13)12(16)17)14-7-9-3-1-2-4-10(9)8-14/h1-4H,5-8H2,(H,16,17).
What are the key properties of 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid?
1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62231698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).