copper;2,3-dinitroporphyrin

C20H10CuN6O4 — CID 174767738

IUPACcopper;2,3-dinitroporphyrin
SMILESO=[N+]([O-])C1=C([N+](=O)[O-])/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.[Cu]
InChIInChI=1S/C20H10N6O4.Cu/c27-25(28)19-17-9-15-5-3-13(22-15)7-11-1-2-12(21-11)8-14-4-6-16(23-14)10-18(24-17)20(19)26(29)30;/h1-10H;/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-;
InChIKeyYOFUWCKLAHRPDF-RUBZYUMYSA-N
MW461.88 g/mol
LogP2.79
Rot. Bonds2

About copper;2,3-dinitroporphyrin

copper;2,3-dinitroporphyrin (PubChem CID 174767738) has the molecular formula C20H10CuN6O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is copper;2,3-dinitroporphyrin.

Molecular Properties

Compound Namecopper;2,3-dinitroporphyrin
PubChem CID174767738
Molecular FormulaC20H10CuN6O4
Molecular Weight461.88 g/mol
Exact Mass461.01
IUPAC Namecopper;2,3-dinitroporphyrin
SMILESO=[N+]([O-])C1=C([N+](=O)[O-])/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.[Cu]
InChIInChI=1S/C20H10N6O4.Cu/c27-25(28)19-17-9-15-5-3-13(22-15)7-11-1-2-12(21-11)8-14-4-6-16(23-14)10-18(24-17)20(19)26(29)30;/h1-10H;/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-;
InChIKeyYOFUWCKLAHRPDF-RUBZYUMYSA-N
XLogP2.79
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 copper;2,3-dinitroporphyrin?
The IUPAC name of copper;2,3-dinitroporphyrin (CID 174767738) is copper;2,3-dinitroporphyrin.
What is the SMILES notation for copper;2,3-dinitroporphyrin?
The canonical SMILES for copper;2,3-dinitroporphyrin is O=[N+]([O-])C1=C([N+](=O)[O-])/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.[Cu].
What is the InChIKey of copper;2,3-dinitroporphyrin?
The InChIKey is YOFUWCKLAHRPDF-RUBZYUMYSA-N. The full InChI is InChI=1S/C20H10N6O4.Cu/c27-25(28)19-17-9-15-5-3-13(22-15)7-11-1-2-12(21-11)8-14-4-6-16(23-14)10-18(24-17)20(19)26(29)30;/h1-10H;/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-;.
What are the key properties of copper;2,3-dinitroporphyrin?
copper;2,3-dinitroporphyrin has a molecular weight of 461.88 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,3-dinitroporphyrin is sourced from PubChem (CID 174767738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).