2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile

C20H13N5O3 — CID 23857731

IUPAC2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile
SMILESCc1ccc(Oc2cc([N+](=O)[O-])ccc2C#N)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H13N5O3/c1-13-6-9-19(28-20-11-15(25(26)27)8-7-14(20)12-21)18(10-13)24-22-16-4-2-3-5-17(16)23-24/h2-11H,1H3
InChIKeyTXWFSZQSRCLACM-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.30
Rot. Bonds4

About 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile

2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile (PubChem CID 23857731) has the molecular formula C20H13N5O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile
PubChem CID23857731
Molecular FormulaC20H13N5O3
Molecular Weight371.36 g/mol
Exact Mass371.10
IUPAC Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile
SMILESCc1ccc(Oc2cc([N+](=O)[O-])ccc2C#N)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H13N5O3/c1-13-6-9-19(28-20-11-15(25(26)27)8-7-14(20)12-21)18(10-13)24-22-16-4-2-3-5-17(16)23-24/h2-11H,1H3
InChIKeyTXWFSZQSRCLACM-UHFFFAOYSA-N
XLogP4.30
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile (CID 23857731) is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile is Cc1ccc(Oc2cc([N+](=O)[O-])ccc2C#N)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile?
The InChIKey is TXWFSZQSRCLACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3/c1-13-6-9-19(28-20-11-15(25(26)27)8-7-14(20)12-21)18(10-13)24-22-16-4-2-3-5-17(16)23-24/h2-11H,1H3.
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile?
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile has a molecular weight of 371.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-nitrobenzonitrile is sourced from PubChem (CID 23857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).