4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate

C12H13N3O2 — CID 71974891

IUPAC4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C#N)cc1C(=O)OCCCCC#N
InChIInChI=1S/C12H13N3O2/c1-15-9-10(8-14)7-11(15)12(16)17-6-4-2-3-5-13/h7,9H,2-4,6H2,1H3
InChIKeyDNFCJRVBMUBHMA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.75
Rot. Bonds5

About 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate

4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate (PubChem CID 71974891) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate
PubChem CID71974891
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C#N)cc1C(=O)OCCCCC#N
InChIInChI=1S/C12H13N3O2/c1-15-9-10(8-14)7-11(15)12(16)17-6-4-2-3-5-13/h7,9H,2-4,6H2,1H3
InChIKeyDNFCJRVBMUBHMA-UHFFFAOYSA-N
XLogP1.75
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate?
The IUPAC name of 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate (CID 71974891) is 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate is Cn1cc(C#N)cc1C(=O)OCCCCC#N.
What is the InChIKey of 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate?
The InChIKey is DNFCJRVBMUBHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-9-10(8-14)7-11(15)12(16)17-6-4-2-3-5-13/h7,9H,2-4,6H2,1H3.
What are the key properties of 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate?
4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71974891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).