2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C18H17N5O5 — CID 135835116

IUPAC2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CC2CCCO2)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5/c1-11-15(9-19)17(24)22(10-14-6-3-7-28-14)18(25)16(11)21-20-12-4-2-5-13(8-12)23(26)27/h2,4-5,8,14,24H,3,6-7,10H2,1H3/b21-20+
InChIKeyZTORUHYFTMGWBR-QZQOTICOSA-N
MW383.36 g/mol
LogP3.24
Rot. Bonds5

About 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 135835116) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
PubChem CID135835116
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CC2CCCO2)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5/c1-11-15(9-19)17(24)22(10-14-6-3-7-28-14)18(25)16(11)21-20-12-4-2-5-13(8-12)23(26)27/h2,4-5,8,14,24H,3,6-7,10H2,1H3/b21-20+
InChIKeyZTORUHYFTMGWBR-QZQOTICOSA-N
XLogP3.24
TPSA143.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 135835116) is 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is Cc1c(C#N)c(O)n(CC2CCCO2)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is ZTORUHYFTMGWBR-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-11-15(9-19)17(24)22(10-14-6-3-7-28-14)18(25)16(11)21-20-12-4-2-5-13(8-12)23(26)27/h2,4-5,8,14,24H,3,6-7,10H2,1H3/b21-20+.
What are the key properties of 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 383.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135835116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).