4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile

C17H14N4O2 — CID 47038218

IUPAC4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N4O2/c18-12-13-6-8-14(9-7-13)23-11-3-10-21-17(22)15-4-1-2-5-16(15)19-20-21/h1-2,4-9H,3,10-11H2
InChIKeyJADCKPQHVRRRLY-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.13
Rot. Bonds5

About 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile

4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile (PubChem CID 47038218) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
PubChem CID47038218
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H14N4O2/c18-12-13-6-8-14(9-7-13)23-11-3-10-21-17(22)15-4-1-2-5-16(15)19-20-21/h1-2,4-9H,3,10-11H2
InChIKeyJADCKPQHVRRRLY-UHFFFAOYSA-N
XLogP2.13
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
3-[2-(2-chloroethoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 63664191
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55769809
4-[2-(5-oxo-4-phenyltetrazol-1-yl)ethoxy]benzonitrile
CID 17481456
4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
CID 41380345
4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118586065
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile (CID 47038218) is 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile?
The InChIKey is JADCKPQHVRRRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-12-13-6-8-14(9-7-13)23-11-3-10-21-17(22)15-4-1-2-5-16(15)19-20-21/h1-2,4-9H,3,10-11H2.
What are the key properties of 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile?
4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 47038218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).