3,9-dichloro-6-nitro-10-oxidoacridin-10-ium

C13H6Cl2N2O3 — CID 163601000

IUPAC3,9-dichloro-6-nitro-10-oxidoacridin-10-ium
SMILESO=[N+]([O-])c1ccc2c(Cl)c3ccc(Cl)cc3[n+]([O-])c2c1
InChIInChI=1S/C13H6Cl2N2O3/c14-7-1-3-9-11(5-7)16(18)12-6-8(17(19)20)2-4-10(12)13(9)15/h1-6H
InChIKeyGXPYBOJYCGXDAP-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.84
Rot. Bonds1

About 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium

3,9-dichloro-6-nitro-10-oxidoacridin-10-ium (PubChem CID 163601000) has the molecular formula C13H6Cl2N2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium.

Molecular Properties

Compound Name3,9-dichloro-6-nitro-10-oxidoacridin-10-ium
PubChem CID163601000
Molecular FormulaC13H6Cl2N2O3
Molecular Weight309.11 g/mol
Exact Mass307.98
IUPAC Name3,9-dichloro-6-nitro-10-oxidoacridin-10-ium
SMILESO=[N+]([O-])c1ccc2c(Cl)c3ccc(Cl)cc3[n+]([O-])c2c1
InChIInChI=1S/C13H6Cl2N2O3/c14-7-1-3-9-11(5-7)16(18)12-6-8(17(19)20)2-4-10(12)13(9)15/h1-6H
InChIKeyGXPYBOJYCGXDAP-UHFFFAOYSA-N
XLogP3.84
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium?
The IUPAC name of 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium (CID 163601000) is 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium.
What is the SMILES notation for 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium?
The canonical SMILES for 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium is O=[N+]([O-])c1ccc2c(Cl)c3ccc(Cl)cc3[n+]([O-])c2c1.
What is the InChIKey of 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium?
The InChIKey is GXPYBOJYCGXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O3/c14-7-1-3-9-11(5-7)16(18)12-6-8(17(19)20)2-4-10(12)13(9)15/h1-6H.
What are the key properties of 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium?
3,9-dichloro-6-nitro-10-oxidoacridin-10-ium has a molecular weight of 309.11 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dichloro-6-nitro-10-oxidoacridin-10-ium is sourced from PubChem (CID 163601000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).