2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid

C14H15NO3 — CID 22025480

IUPAC2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2C(=O)N1CC1CC1
InChIInChI=1S/C14H15NO3/c16-13(17)7-12-10-3-1-2-4-11(10)14(18)15(12)8-9-5-6-9/h1-4,9,12H,5-8H2,(H,16,17)
InChIKeyBYRXCRDPMOAORX-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.07
Rot. Bonds4

About 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid

2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid (PubChem CID 22025480) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid
PubChem CID22025480
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2C(=O)N1CC1CC1
InChIInChI=1S/C14H15NO3/c16-13(17)7-12-10-3-1-2-4-11(10)14(18)15(12)8-9-5-6-9/h1-4,9,12H,5-8H2,(H,16,17)
InChIKeyBYRXCRDPMOAORX-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
The IUPAC name of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid (CID 22025480) is 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid is O=C(O)CC1c2ccccc2C(=O)N1CC1CC1.
What is the InChIKey of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
The InChIKey is BYRXCRDPMOAORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13(17)7-12-10-3-1-2-4-11(10)14(18)15(12)8-9-5-6-9/h1-4,9,12H,5-8H2,(H,16,17).
What are the key properties of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid?
2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid is sourced from PubChem (CID 22025480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).