2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile

C10H3N5O — CID 58814564

IUPAC2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
SMILES[C-]#[N+]C1=C(C#N)C(=C(C#N)C#N)N(C)C1=O
InChIInChI=1S/C10H3N5O/c1-14-8-7(5-13)9(6(3-11)4-12)15(2)10(8)16/h2H3
InChIKeyAJNBUEUIZLHFCD-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.46
Rot. Bonds

About 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile

2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile (PubChem CID 58814564) has the molecular formula C10H3N5O and a molecular weight of 209.17 g/mol. Its IUPAC name is 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
PubChem CID58814564
Molecular FormulaC10H3N5O
Molecular Weight209.17 g/mol
Exact Mass209.03
IUPAC Name2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
SMILES[C-]#[N+]C1=C(C#N)C(=C(C#N)C#N)N(C)C1=O
InChIInChI=1S/C10H3N5O/c1-14-8-7(5-13)9(6(3-11)4-12)15(2)10(8)16/h2H3
InChIKeyAJNBUEUIZLHFCD-UHFFFAOYSA-N
XLogP0.46
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile (CID 58814564) is 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile is [C-]#[N+]C1=C(C#N)C(=C(C#N)C#N)N(C)C1=O.
What is the InChIKey of 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The InChIKey is AJNBUEUIZLHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3N5O/c1-14-8-7(5-13)9(6(3-11)4-12)15(2)10(8)16/h2H3.
What are the key properties of 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile?
2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile has a molecular weight of 209.17 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile is sourced from PubChem (CID 58814564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).