2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one

C15H16N2O3 — CID 163382170

IUPAC2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one
SMILESO=C1c2c(cccc2[N+](=O)[O-])CN1C(C1CC1)C1CC1
InChIInChI=1S/C15H16N2O3/c18-15-13-11(2-1-3-12(13)17(19)20)8-16(15)14(9-4-5-9)10-6-7-10/h1-3,9-10,14H,4-8H2
InChIKeyRFOKBOBBUNJAMQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.74
Rot. Bonds4

About 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one

2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one (PubChem CID 163382170) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one
PubChem CID163382170
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one
SMILESO=C1c2c(cccc2[N+](=O)[O-])CN1C(C1CC1)C1CC1
InChIInChI=1S/C15H16N2O3/c18-15-13-11(2-1-3-12(13)17(19)20)8-16(15)14(9-4-5-9)10-6-7-10/h1-3,9-10,14H,4-8H2
InChIKeyRFOKBOBBUNJAMQ-UHFFFAOYSA-N
XLogP2.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one?
The IUPAC name of 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one (CID 163382170) is 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one is O=C1c2c(cccc2[N+](=O)[O-])CN1C(C1CC1)C1CC1.
What is the InChIKey of 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one?
The InChIKey is RFOKBOBBUNJAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15-13-11(2-1-3-12(13)17(19)20)8-16(15)14(9-4-5-9)10-6-7-10/h1-3,9-10,14H,4-8H2.
What are the key properties of 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one?
2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one has a molecular weight of 272.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclopropylmethyl)-7-nitro-3H-isoindol-1-one is sourced from PubChem (CID 163382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).