5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

C16H9ClN4O — CID 25218426

IUPAC5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIInChI=1S/C16H9ClN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
InChIKeyVXGYYFMKSYJDOH-UHFFFAOYSA-N
MW308.73 g/mol
LogP4.06
Rot. Bonds2

About 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (PubChem CID 25218426) has the molecular formula C16H9ClN4O and a molecular weight of 308.73 g/mol. Its IUPAC name is 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
PubChem CID25218426
Molecular FormulaC16H9ClN4O
Molecular Weight308.73 g/mol
Exact Mass308.05
IUPAC Name5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
SMILESCc1[nH]nc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIInChI=1S/C16H9ClN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
InChIKeyVXGYYFMKSYJDOH-UHFFFAOYSA-N
XLogP4.06
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (CID 25218426) is 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile is Cc1[nH]nc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c12.
What is the InChIKey of 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
The InChIKey is VXGYYFMKSYJDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21).
What are the key properties of 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile?
5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile has a molecular weight of 308.73 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3-methyl-2H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 25218426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).