4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C21H15N5O3 — CID 45486734

IUPAC4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15N5O3/c1-13-9-16(12-23)10-14(2)20(13)29-19-8-7-18(26(27)28)21(25-19)24-17-5-3-15(11-22)4-6-17/h3-10H,1-2H3,(H,24,25)
InChIKeyQHCNGHLLQBZVBZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.89
Rot. Bonds5

About 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 45486734) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID45486734
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C21H15N5O3/c1-13-9-16(12-23)10-14(2)20(13)29-19-8-7-18(26(27)28)21(25-19)24-17-5-3-15(11-22)4-6-17/h3-10H,1-2H3,(H,24,25)
InChIKeyQHCNGHLLQBZVBZ-UHFFFAOYSA-N
XLogP4.89
TPSA124.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
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 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 45486734) is 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is QHCNGHLLQBZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c1-13-9-16(12-23)10-14(2)20(13)29-19-8-7-18(26(27)28)21(25-19)24-17-5-3-15(11-22)4-6-17/h3-10H,1-2H3,(H,24,25).
What are the key properties of 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 385.38 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyanoanilino)-5-nitro-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 45486734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).