4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile

C12H11N3O — CID 137124526

IUPAC4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile
SMILESCc1oc(N=Cc2ccc[nH]2)c(C#N)c1C
InChIInChI=1S/C12H11N3O/c1-8-9(2)16-12(11(8)6-13)15-7-10-4-3-5-14-10/h3-5,7,14H,1-2H3
InChIKeyDGSZKPMVJNTNCF-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.85
Rot. Bonds2

About 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile

4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile (PubChem CID 137124526) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile
PubChem CID137124526
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile
SMILESCc1oc(N=Cc2ccc[nH]2)c(C#N)c1C
InChIInChI=1S/C12H11N3O/c1-8-9(2)16-12(11(8)6-13)15-7-10-4-3-5-14-10/h3-5,7,14H,1-2H3
InChIKeyDGSZKPMVJNTNCF-UHFFFAOYSA-N
XLogP2.85
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile?
The IUPAC name of 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile (CID 137124526) is 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile?
The canonical SMILES for 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile is Cc1oc(N=Cc2ccc[nH]2)c(C#N)c1C.
What is the InChIKey of 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile?
The InChIKey is DGSZKPMVJNTNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8-9(2)16-12(11(8)6-13)15-7-10-4-3-5-14-10/h3-5,7,14H,1-2H3.
What are the key properties of 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile?
4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile is sourced from PubChem (CID 137124526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).