4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile

C20H13N5O3 — CID 1336752

IUPAC4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile
SMILESCc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H13N5O3/c1-13-6-8-19(28-20-9-7-14(12-21)11-18(20)25(26)27)17(10-13)24-22-15-4-2-3-5-16(15)23-24/h2-11H,1H3
InChIKeyTULVDZTYRLPZLS-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.30
Rot. Bonds4

About 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile

4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile (PubChem CID 1336752) has the molecular formula C20H13N5O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile
PubChem CID1336752
Molecular FormulaC20H13N5O3
Molecular Weight371.36 g/mol
Exact Mass371.10
IUPAC Name4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile
SMILESCc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H13N5O3/c1-13-6-8-19(28-20-9-7-14(12-21)11-18(20)25(26)27)17(10-13)24-22-15-4-2-3-5-16(15)23-24/h2-11H,1H3
InChIKeyTULVDZTYRLPZLS-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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Related Compounds

2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl acetate
CID 702159
2-(2-ethoxy-5-methylphenyl)-2H-benzotriazole
CID 717829
2-(2-Methoxy-5-methylphenyl)benzotriazole
CID 576258
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-nitrobenzoate
CID 1418761
4-[[2-(Benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 2101868
4-[2-(Benzotriazol-2-yl)-4-methylphenoxy]benzene-1,2-dicarbonitrile
CID 1049830
2-(2'-Propionyloxy-5'-methylphenyl) benzotriazole
CID 13463749
2-[4-[2-(Benzotriazol-1-yloxy)ethoxy]phenyl]acetonitrile
CID 53607974
2-(2-methoxy-5-methyl-3-nitrophenyl)-2H-1,2,3-benzotriazole
CID 1250900
[2-(Benzotriazol-2-yl)-4-ethylphenyl] acetate
CID 54264242
2-[2-(2-Methylprop-2-enoxy)-5-phenylphenyl]benzotriazole
CID 89227340
2-[2-[(4-Fluorophenyl)methoxy]-5-methylphenyl]benzotriazole
CID 957465

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile (CID 1336752) is 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile is Cc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile?
The InChIKey is TULVDZTYRLPZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3/c1-13-6-8-19(28-20-9-7-14(12-21)11-18(20)25(26)27)17(10-13)24-22-15-4-2-3-5-16(15)23-24/h2-11H,1H3.
What are the key properties of 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile?
4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-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 4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 1336752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).