4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile

C22H19N5O6 — CID 46191126

IUPAC4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C(O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H19N5O6/c1-13-9-16(19(28)12-26(29)30)10-14(2)21(13)33-20-8-7-18(27(31)32)22(25-20)24-17-5-3-15(11-23)4-6-17/h3-10,19,28H,12H2,1-2H3,(H,24,25)
InChIKeyLYZSNZICCJSPOZ-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.32
Rot. Bonds8

About 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile

4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 46191126) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID46191126
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C(O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H19N5O6/c1-13-9-16(19(28)12-26(29)30)10-14(2)21(13)33-20-8-7-18(27(31)32)22(25-20)24-17-5-3-15(11-23)4-6-17/h3-10,19,28H,12H2,1-2H3,(H,24,25)
InChIKeyLYZSNZICCJSPOZ-UHFFFAOYSA-N
XLogP4.32
TPSA164.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile (CID 46191126) is 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile is Cc1cc(C(O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is LYZSNZICCJSPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6/c1-13-9-16(19(28)12-26(29)30)10-14(2)21(13)33-20-8-7-18(27(31)32)22(25-20)24-17-5-3-15(11-23)4-6-17/h3-10,19,28H,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile?
4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 449.42 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(1-hydroxy-2-nitroethyl)-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 46191126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).