5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile

C12H16N2 — CID 156528918

IUPAC5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile
SMILESCCC(C)c1ccc(C#N)n1C1CC1
InChIInChI=1S/C12H16N2/c1-3-9(2)12-7-6-11(8-13)14(12)10-4-5-10/h6-7,9-10H,3-5H2,1-2H3
InChIKeyJVAONWBWCCAEEW-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.21
Rot. Bonds3

About 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile

5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile (PubChem CID 156528918) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile
PubChem CID156528918
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile
SMILESCCC(C)c1ccc(C#N)n1C1CC1
InChIInChI=1S/C12H16N2/c1-3-9(2)12-7-6-11(8-13)14(12)10-4-5-10/h6-7,9-10H,3-5H2,1-2H3
InChIKeyJVAONWBWCCAEEW-UHFFFAOYSA-N
XLogP3.21
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile?
The IUPAC name of 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile (CID 156528918) is 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile?
The canonical SMILES for 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile is CCC(C)c1ccc(C#N)n1C1CC1.
What is the InChIKey of 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile?
The InChIKey is JVAONWBWCCAEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-9(2)12-7-6-11(8-13)14(12)10-4-5-10/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile?
5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile has a molecular weight of 188.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-cyclopropylpyrrole-2-carbonitrile is sourced from PubChem (CID 156528918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).