ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate

C18H19N3O6 — CID 171071803

IUPACethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate
SMILESCC.COC(=O)c1c(Oc2ccc(C#N)cc2OC)ncc([N+](=O)[O-])c1C
InChIInChI=1S/C16H13N3O6.C2H6/c1-9-11(19(21)22)8-18-15(14(9)16(20)24-3)25-12-5-4-10(7-17)6-13(12)23-2;1-2/h4-6,8H,1-3H3;1-2H3
InChIKeyZIAJAEHKEBDWBI-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.78
Rot. Bonds5

About ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate

ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate (PubChem CID 171071803) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate
PubChem CID171071803
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Nameethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate
SMILESCC.COC(=O)c1c(Oc2ccc(C#N)cc2OC)ncc([N+](=O)[O-])c1C
InChIInChI=1S/C16H13N3O6.C2H6/c1-9-11(19(21)22)8-18-15(14(9)16(20)24-3)25-12-5-4-10(7-17)6-13(12)23-2;1-2/h4-6,8H,1-3H3;1-2H3
InChIKeyZIAJAEHKEBDWBI-UHFFFAOYSA-N
XLogP3.78
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
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-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
methyl 5-bromo-2-(4-cyano-2-nitrophenoxy)benzoate
CID 139467133
2-(4-cyano-2-methoxyphenoxy)-4-pentyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175967836
2-(4-cyano-2-methoxyphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 4845177
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methylpyridazine-4-carboxylic acid
CID 167198596
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
ethyl 2-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylate
CID 47082860
6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
2-(4-cyano-2-methoxyphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7252101
methyl 3-(4-cyano-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxylate
CID 170556634
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate (CID 171071803) is ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate is CC.COC(=O)c1c(Oc2ccc(C#N)cc2OC)ncc([N+](=O)[O-])c1C.
What is the InChIKey of ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate?
The InChIKey is ZIAJAEHKEBDWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6.C2H6/c1-9-11(19(21)22)8-18-15(14(9)16(20)24-3)25-12-5-4-10(7-17)6-13(12)23-2;1-2/h4-6,8H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate?
ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-cyano-2-methoxyphenoxy)-4-methyl-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 171071803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).