4-(indazol-1-ylmethyl)-2-methoxybenzonitrile

C16H13N3O — CID 106788410

IUPAC4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ncc3ccccc32)ccc1C#N
InChIInChI=1S/C16H13N3O/c1-20-16-8-12(6-7-13(16)9-17)11-19-15-5-3-2-4-14(15)10-18-19/h2-8,10H,11H2,1H3
InChIKeyTZPZNQKPEPLCMF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.96
Rot. Bonds3

About 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile

4-(indazol-1-ylmethyl)-2-methoxybenzonitrile (PubChem CID 106788410) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
PubChem CID106788410
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ncc3ccccc32)ccc1C#N
InChIInChI=1S/C16H13N3O/c1-20-16-8-12(6-7-13(16)9-17)11-19-15-5-3-2-4-14(15)10-18-19/h2-8,10H,11H2,1H3
InChIKeyTZPZNQKPEPLCMF-UHFFFAOYSA-N
XLogP2.96
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile (CID 106788410) is 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile is COc1cc(Cn2ncc3ccccc32)ccc1C#N.
What is the InChIKey of 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile?
The InChIKey is TZPZNQKPEPLCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-20-16-8-12(6-7-13(16)9-17)11-19-15-5-3-2-4-14(15)10-18-19/h2-8,10H,11H2,1H3.
What are the key properties of 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile?
4-(indazol-1-ylmethyl)-2-methoxybenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(indazol-1-ylmethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 106788410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).