(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C18H11N3O3 — CID 18196714

IUPAC(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Oc1cccc(C#N)c1
InChIInChI=1S/C18H11N3O3/c1-12-16(15(11-20)17(23-12)21-7-2-3-8-21)18(22)24-14-6-4-5-13(9-14)10-19/h2-9H,1H3
InChIKeyFNNQQFCHGWTOJB-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.34
Rot. Bonds3

About (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 18196714) has the molecular formula C18H11N3O3 and a molecular weight of 317.30 g/mol. Its IUPAC name is (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID18196714
Molecular FormulaC18H11N3O3
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC Name(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Oc1cccc(C#N)c1
InChIInChI=1S/C18H11N3O3/c1-12-16(15(11-20)17(23-12)21-7-2-3-8-21)18(22)24-14-6-4-5-13(9-14)10-19/h2-9H,1H3
InChIKeyFNNQQFCHGWTOJB-UHFFFAOYSA-N
XLogP3.34
TPSA91.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 18196714) is (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)Oc1cccc(C#N)c1.
What is the InChIKey of (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is FNNQQFCHGWTOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3/c1-12-16(15(11-20)17(23-12)21-7-2-3-8-21)18(22)24-14-6-4-5-13(9-14)10-19/h2-9H,1H3.
What are the key properties of (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 18196714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).