2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione

C12H10N2O4 — CID 22502087

IUPAC2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CC1
InChIInChI=1S/C12H10N2O4/c15-11-9-4-3-8(14(17)18)5-10(9)12(16)13(11)6-7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyOMLFFFXEFPDTEO-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.60
Rot. Bonds3

About 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione

2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione (PubChem CID 22502087) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
PubChem CID22502087
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CC1
InChIInChI=1S/C12H10N2O4/c15-11-9-4-3-8(14(17)18)5-10(9)12(16)13(11)6-7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyOMLFFFXEFPDTEO-UHFFFAOYSA-N
XLogP1.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione (CID 22502087) is 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione?
The InChIKey is OMLFFFXEFPDTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-11-9-4-3-8(14(17)18)5-10(9)12(16)13(11)6-7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione?
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione has a molecular weight of 246.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 22502087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).