2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile

C16H13N3O3 — CID 168543539

IUPAC2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile
SMILESCOc1cc(NC=C(C#N)C#N)ccc1-c1ccc(CO)o1
InChIInChI=1S/C16H13N3O3/c1-21-16-6-12(19-9-11(7-17)8-18)2-4-14(16)15-5-3-13(10-20)22-15/h2-6,9,19-20H,10H2,1H3
InChIKeyBYISTRDSVSMHGF-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.79
Rot. Bonds5

About 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile

2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile (PubChem CID 168543539) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile
PubChem CID168543539
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile
SMILESCOc1cc(NC=C(C#N)C#N)ccc1-c1ccc(CO)o1
InChIInChI=1S/C16H13N3O3/c1-21-16-6-12(19-9-11(7-17)8-18)2-4-14(16)15-5-3-13(10-20)22-15/h2-6,9,19-20H,10H2,1H3
InChIKeyBYISTRDSVSMHGF-UHFFFAOYSA-N
XLogP2.79
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile (CID 168543539) is 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile is COc1cc(NC=C(C#N)C#N)ccc1-c1ccc(CO)o1.
What is the InChIKey of 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile?
The InChIKey is BYISTRDSVSMHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-21-16-6-12(19-9-11(7-17)8-18)2-4-14(16)15-5-3-13(10-20)22-15/h2-6,9,19-20H,10H2,1H3.
What are the key properties of 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile?
2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile has a molecular weight of 295.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).