2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile

C14H11N3O4 — CID 135151173

IUPAC2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile
SMILESCCOc1ccc(-c2cc(O)c([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C14H11N3O4/c1-2-21-14-4-3-9(8-16-14)11-6-13(18)12(17(19)20)5-10(11)7-15/h3-6,8,18H,2H2,1H3
InChIKeyVGMSGQGVMGKUDS-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.63
Rot. Bonds4

About 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile

2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile (PubChem CID 135151173) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile
PubChem CID135151173
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile
SMILESCCOc1ccc(-c2cc(O)c([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C14H11N3O4/c1-2-21-14-4-3-9(8-16-14)11-6-13(18)12(17(19)20)5-10(11)7-15/h3-6,8,18H,2H2,1H3
InChIKeyVGMSGQGVMGKUDS-UHFFFAOYSA-N
XLogP2.63
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946
6-ethoxy-4-methylpyridine-3-carbonitrile
CID 84618208
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
2-(6-ethoxy-3-pyridinyl)pyrimidine-5-carboxylic acid
CID 71093777
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile
CID 139893416
ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate
CID 142786631
2-ethoxy-5-[(E)-2-nitroprop-1-enyl]pyridine
CID 15067101
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
CID 53221678
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
CID 134655507

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile?
The IUPAC name of 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile (CID 135151173) is 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile.
What is the SMILES notation for 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile?
The canonical SMILES for 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile is CCOc1ccc(-c2cc(O)c([N+](=O)[O-])cc2C#N)cn1.
What is the InChIKey of 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile?
The InChIKey is VGMSGQGVMGKUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-2-21-14-4-3-9(8-16-14)11-6-13(18)12(17(19)20)5-10(11)7-15/h3-6,8,18H,2H2,1H3.
What are the key properties of 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile?
2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile has a molecular weight of 285.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-3-pyridinyl)-4-hydroxy-5-nitrobenzonitrile is sourced from PubChem (CID 135151173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).