1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile

C14H12N4 — CID 126760934

IUPAC1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile
SMILESCC(C)=C(C)n1ncc2c(C#N)cc(C#N)cc21
InChIInChI=1S/C14H12N4/c1-9(2)10(3)18-14-5-11(6-15)4-12(7-16)13(14)8-17-18/h4-5,8H,1-3H3
InChIKeyRHWXTDVSDMQRFS-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.05
Rot. Bonds1

About 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile

1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile (PubChem CID 126760934) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile.

Molecular Properties

Compound Name1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile
PubChem CID126760934
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile
SMILESCC(C)=C(C)n1ncc2c(C#N)cc(C#N)cc21
InChIInChI=1S/C14H12N4/c1-9(2)10(3)18-14-5-11(6-15)4-12(7-16)13(14)8-17-18/h4-5,8H,1-3H3
InChIKeyRHWXTDVSDMQRFS-UHFFFAOYSA-N
XLogP3.05
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile?
The IUPAC name of 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile (CID 126760934) is 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile.
What is the SMILES notation for 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile?
The canonical SMILES for 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile is CC(C)=C(C)n1ncc2c(C#N)cc(C#N)cc21.
What is the InChIKey of 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile?
The InChIKey is RHWXTDVSDMQRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c1-9(2)10(3)18-14-5-11(6-15)4-12(7-16)13(14)8-17-18/h4-5,8H,1-3H3.
What are the key properties of 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile?
1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile has a molecular weight of 236.28 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-en-2-yl)indazole-4,6-dicarbonitrile is sourced from PubChem (CID 126760934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).