5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one

C10H9N3O — CID 54359182

IUPAC5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one
SMILES[C-]#[N+]C([N+]#[C-])=C1C(C)=C(C)C(=O)N1C
InChIInChI=1S/C10H9N3O/c1-6-7(2)10(14)13(5)8(6)9(11-3)12-4/h1-2,5H3
InChIKeyULGSGQBVLMFECM-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.80
Rot. Bonds

About 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one

5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one (PubChem CID 54359182) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one.

Molecular Properties

Compound Name5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one
PubChem CID54359182
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one
SMILES[C-]#[N+]C([N+]#[C-])=C1C(C)=C(C)C(=O)N1C
InChIInChI=1S/C10H9N3O/c1-6-7(2)10(14)13(5)8(6)9(11-3)12-4/h1-2,5H3
InChIKeyULGSGQBVLMFECM-UHFFFAOYSA-N
XLogP1.80
TPSA29.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one?
The IUPAC name of 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one (CID 54359182) is 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one.
What is the SMILES notation for 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one?
The canonical SMILES for 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one is [C-]#[N+]C([N+]#[C-])=C1C(C)=C(C)C(=O)N1C.
What is the InChIKey of 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one?
The InChIKey is ULGSGQBVLMFECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-6-7(2)10(14)13(5)8(6)9(11-3)12-4/h1-2,5H3.
What are the key properties of 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one?
5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one has a molecular weight of 187.20 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one is sourced from PubChem (CID 54359182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).