2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine

C11H15N5 — CID 3042792

IUPAC2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine
SMILESCCC(C)/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C11H15N5/c1-3-9(2)15-11(14-8-12)16-10-5-4-6-13-7-10/h4-7,9H,3H2,1-2H3,(H2,14,15,16)
InChIKeyMONUTWSAYFVBSJ-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.72
Rot. Bonds3

About 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine

2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine (PubChem CID 3042792) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine
PubChem CID3042792
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine
SMILESCCC(C)/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C11H15N5/c1-3-9(2)15-11(14-8-12)16-10-5-4-6-13-7-10/h4-7,9H,3H2,1-2H3,(H2,14,15,16)
InChIKeyMONUTWSAYFVBSJ-UHFFFAOYSA-N
XLogP1.72
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine?
The IUPAC name of 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine (CID 3042792) is 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine.
What is the SMILES notation for 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine?
The canonical SMILES for 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine is CCC(C)/N=C(\NC#N)Nc1cccnc1.
What is the InChIKey of 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine?
The InChIKey is MONUTWSAYFVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-3-9(2)15-11(14-8-12)16-10-5-4-6-13-7-10/h4-7,9H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine?
2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine has a molecular weight of 217.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-cyano-3-pyridin-3-ylguanidine is sourced from PubChem (CID 3042792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).