1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H14N2O3 — CID 168727698

IUPAC1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILES[C-]#[N+]c1c(-n2c(C)cc(C(=O)O)c2C)oc(C)c1C
InChIInChI=1S/C14H14N2O3/c1-7-6-11(14(17)18)9(3)16(7)13-12(15-5)8(2)10(4)19-13/h6H,1-4H3,(H,17,18)
InChIKeyJZARBISVPUTZRR-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.55
Rot. Bonds2

About 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 168727698) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID168727698
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILES[C-]#[N+]c1c(-n2c(C)cc(C(=O)O)c2C)oc(C)c1C
InChIInChI=1S/C14H14N2O3/c1-7-6-11(14(17)18)9(3)16(7)13-12(15-5)8(2)10(4)19-13/h6H,1-4H3,(H,17,18)
InChIKeyJZARBISVPUTZRR-UHFFFAOYSA-N
XLogP3.55
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 168727698) is 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid is [C-]#[N+]c1c(-n2c(C)cc(C(=O)O)c2C)oc(C)c1C.
What is the InChIKey of 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JZARBISVPUTZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-7-6-11(14(17)18)9(3)16(7)13-12(15-5)8(2)10(4)19-13/h6H,1-4H3,(H,17,18).
What are the key properties of 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyano-4,5-dimethylfuran-2-yl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 168727698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).