1,3-dinitroisoquinoline

C9H5N3O4 — CID 87506157

IUPAC1,3-dinitroisoquinoline
SMILESO=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])n1
InChIInChI=1S/C9H5N3O4/c13-11(14)8-5-6-3-1-2-4-7(6)9(10-8)12(15)16/h1-5H
InChIKeyPCKYORHAGTXIMY-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.05
Rot. Bonds2

About 1,3-dinitroisoquinoline

1,3-dinitroisoquinoline (PubChem CID 87506157) has the molecular formula C9H5N3O4 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1,3-dinitroisoquinoline.

Molecular Properties

Compound Name1,3-dinitroisoquinoline
PubChem CID87506157
Molecular FormulaC9H5N3O4
Molecular Weight219.16 g/mol
Exact Mass219.03
IUPAC Name1,3-dinitroisoquinoline
SMILESO=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])n1
InChIInChI=1S/C9H5N3O4/c13-11(14)8-5-6-3-1-2-4-7(6)9(10-8)12(15)16/h1-5H
InChIKeyPCKYORHAGTXIMY-UHFFFAOYSA-N
XLogP2.05
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-dinitroisoquinoline?
The IUPAC name of 1,3-dinitroisoquinoline (CID 87506157) is 1,3-dinitroisoquinoline.
What is the SMILES notation for 1,3-dinitroisoquinoline?
The canonical SMILES for 1,3-dinitroisoquinoline is O=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])n1.
What is the InChIKey of 1,3-dinitroisoquinoline?
The InChIKey is PCKYORHAGTXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O4/c13-11(14)8-5-6-3-1-2-4-7(6)9(10-8)12(15)16/h1-5H.
What are the key properties of 1,3-dinitroisoquinoline?
1,3-dinitroisoquinoline has a molecular weight of 219.16 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitroisoquinoline is sourced from PubChem (CID 87506157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).