4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile

C10H5ClN6O3 — CID 80872949

IUPAC4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2nc(N)nc(Cl)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5ClN6O3/c11-8-14-9(13)16-10(15-8)20-7-2-1-5(4-12)3-6(7)17(18)19/h1-3H,(H2,13,14,15,16)
InChIKeyBTNNWSHFLNNJHW-UHFFFAOYSA-N
MW292.64 g/mol
LogP1.68
Rot. Bonds3

About 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile

4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile (PubChem CID 80872949) has the molecular formula C10H5ClN6O3 and a molecular weight of 292.64 g/mol. Its IUPAC name is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
PubChem CID80872949
Molecular FormulaC10H5ClN6O3
Molecular Weight292.64 g/mol
Exact Mass292.01
IUPAC Name4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2nc(N)nc(Cl)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H5ClN6O3/c11-8-14-9(13)16-10(15-8)20-7-2-1-5(4-12)3-6(7)17(18)19/h1-3H,(H2,13,14,15,16)
InChIKeyBTNNWSHFLNNJHW-UHFFFAOYSA-N
XLogP1.68
TPSA140.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.64
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-chloro-6-(4-ethyl-2-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80876755
4-chloro-6-(4-methoxy-3-nitrophenoxy)-1,3,5-triazin-2-amine
CID 103202386
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-chloro-6-(5-methoxy-2-nitrophenoxy)-1,3,5-triazin-2-amine
CID 102703874
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
4-chloro-6-(4-chloro-2-nitrophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80860682

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile (CID 80872949) is 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile is N#Cc1ccc(Oc2nc(N)nc(Cl)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile?
The InChIKey is BTNNWSHFLNNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN6O3/c11-8-14-9(13)16-10(15-8)20-7-2-1-5(4-12)3-6(7)17(18)19/h1-3H,(H2,13,14,15,16).
What are the key properties of 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile?
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile has a molecular weight of 292.64 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile is sourced from PubChem (CID 80872949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).