6-cyclopropyl-5-nitroisochromen-1-one

C12H9NO4 — CID 59515813

IUPAC6-cyclopropyl-5-nitroisochromen-1-one
SMILESO=c1occc2c([N+](=O)[O-])c(C3CC3)ccc12
InChIInChI=1S/C12H9NO4/c14-12-10-4-3-8(7-1-2-7)11(13(15)16)9(10)5-6-17-12/h3-7H,1-2H2
InChIKeyUJZSPURKVKETKB-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.58
Rot. Bonds2

About 6-cyclopropyl-5-nitroisochromen-1-one

6-cyclopropyl-5-nitroisochromen-1-one (PubChem CID 59515813) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 6-cyclopropyl-5-nitroisochromen-1-one.

Molecular Properties

Compound Name6-cyclopropyl-5-nitroisochromen-1-one
PubChem CID59515813
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name6-cyclopropyl-5-nitroisochromen-1-one
SMILESO=c1occc2c([N+](=O)[O-])c(C3CC3)ccc12
InChIInChI=1S/C12H9NO4/c14-12-10-4-3-8(7-1-2-7)11(13(15)16)9(10)5-6-17-12/h3-7H,1-2H2
InChIKeyUJZSPURKVKETKB-UHFFFAOYSA-N
XLogP2.58
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-nitroisochromen-1-one?
The IUPAC name of 6-cyclopropyl-5-nitroisochromen-1-one (CID 59515813) is 6-cyclopropyl-5-nitroisochromen-1-one.
What is the SMILES notation for 6-cyclopropyl-5-nitroisochromen-1-one?
The canonical SMILES for 6-cyclopropyl-5-nitroisochromen-1-one is O=c1occc2c([N+](=O)[O-])c(C3CC3)ccc12.
What is the InChIKey of 6-cyclopropyl-5-nitroisochromen-1-one?
The InChIKey is UJZSPURKVKETKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-12-10-4-3-8(7-1-2-7)11(13(15)16)9(10)5-6-17-12/h3-7H,1-2H2.
What are the key properties of 6-cyclopropyl-5-nitroisochromen-1-one?
6-cyclopropyl-5-nitroisochromen-1-one has a molecular weight of 231.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-nitroisochromen-1-one is sourced from PubChem (CID 59515813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).