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'}

Analyze 2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione
CID 10385042
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione
CID 11925105
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 9490950
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931

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).