5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile

C10H13N3 — CID 13484528

IUPAC5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile
SMILESCCCCC1=C(C#N)C(C#N)CN1
InChIInChI=1S/C10H13N3/c1-2-3-4-10-9(6-12)8(5-11)7-13-10/h8,13H,2-4,7H2,1H3
InChIKeyGMLVRJUZDUNZLP-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.70
Rot. Bonds3

About 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile

5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile (PubChem CID 13484528) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile
PubChem CID13484528
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile
SMILESCCCCC1=C(C#N)C(C#N)CN1
InChIInChI=1S/C10H13N3/c1-2-3-4-10-9(6-12)8(5-11)7-13-10/h8,13H,2-4,7H2,1H3
InChIKeyGMLVRJUZDUNZLP-UHFFFAOYSA-N
XLogP1.70
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
The IUPAC name of 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile (CID 13484528) is 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
The canonical SMILES for 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile is CCCCC1=C(C#N)C(C#N)CN1.
What is the InChIKey of 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
The InChIKey is GMLVRJUZDUNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-2-3-4-10-9(6-12)8(5-11)7-13-10/h8,13H,2-4,7H2,1H3.
What are the key properties of 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile?
5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-dihydro-1H-pyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 13484528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).