1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid

C13H10N2O5 — CID 62096392

IUPAC1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C1NC(=O)c2cc(NC(=O)C3(C(=O)O)CC3)ccc21
InChIInChI=1S/C13H10N2O5/c16-9-7-2-1-6(5-8(7)10(17)15-9)14-11(18)13(3-4-13)12(19)20/h1-2,5H,3-4H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyPCNFVTMQNRMOJY-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.37
Rot. Bonds3

About 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 62096392) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID62096392
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C1NC(=O)c2cc(NC(=O)C3(C(=O)O)CC3)ccc21
InChIInChI=1S/C13H10N2O5/c16-9-7-2-1-6(5-8(7)10(17)15-9)14-11(18)13(3-4-13)12(19)20/h1-2,5H,3-4H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyPCNFVTMQNRMOJY-UHFFFAOYSA-N
XLogP0.37
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 62096392) is 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid is O=C1NC(=O)c2cc(NC(=O)C3(C(=O)O)CC3)ccc21.
What is the InChIKey of 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PCNFVTMQNRMOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-9-7-2-1-6(5-8(7)10(17)15-9)14-11(18)13(3-4-13)12(19)20/h1-2,5H,3-4H2,(H,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 62096392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).