8-isocyano-1,10-phenanthroline-3-carbonitrile

C14H6N4 — CID 88853098

IUPAC8-isocyano-1,10-phenanthroline-3-carbonitrile
SMILES[C-]#[N+]c1cnc2c(ccc3cc(C#N)cnc32)c1
InChIInChI=1S/C14H6N4/c1-16-12-5-11-3-2-10-4-9(6-15)7-17-13(10)14(11)18-8-12/h2-5,7-8H
InChIKeyIQMXWZNMHNGLHM-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.21
Rot. Bonds

About 8-isocyano-1,10-phenanthroline-3-carbonitrile

8-isocyano-1,10-phenanthroline-3-carbonitrile (PubChem CID 88853098) has the molecular formula C14H6N4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 8-isocyano-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

Compound Name8-isocyano-1,10-phenanthroline-3-carbonitrile
PubChem CID88853098
Molecular FormulaC14H6N4
Molecular Weight230.23 g/mol
Exact Mass230.06
IUPAC Name8-isocyano-1,10-phenanthroline-3-carbonitrile
SMILES[C-]#[N+]c1cnc2c(ccc3cc(C#N)cnc32)c1
InChIInChI=1S/C14H6N4/c1-16-12-5-11-3-2-10-4-9(6-15)7-17-13(10)14(11)18-8-12/h2-5,7-8H
InChIKeyIQMXWZNMHNGLHM-UHFFFAOYSA-N
XLogP3.21
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-isocyano-1,10-phenanthroline-3-carbonitrile?
The IUPAC name of 8-isocyano-1,10-phenanthroline-3-carbonitrile (CID 88853098) is 8-isocyano-1,10-phenanthroline-3-carbonitrile.
What is the SMILES notation for 8-isocyano-1,10-phenanthroline-3-carbonitrile?
The canonical SMILES for 8-isocyano-1,10-phenanthroline-3-carbonitrile is [C-]#[N+]c1cnc2c(ccc3cc(C#N)cnc32)c1.
What is the InChIKey of 8-isocyano-1,10-phenanthroline-3-carbonitrile?
The InChIKey is IQMXWZNMHNGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N4/c1-16-12-5-11-3-2-10-4-9(6-15)7-17-13(10)14(11)18-8-12/h2-5,7-8H.
What are the key properties of 8-isocyano-1,10-phenanthroline-3-carbonitrile?
8-isocyano-1,10-phenanthroline-3-carbonitrile has a molecular weight of 230.23 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 88853098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).