ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate

C16H14N4O5 — CID 45104906

IUPACethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(Oc2ccccc2[N+](=O)[O-])c(C#N)c1N
InChIInChI=1S/C16H14N4O5/c1-3-24-16(21)13-9(2)19-15(10(8-17)14(13)18)25-12-7-5-4-6-11(12)20(22)23/h4-7H,3H2,1-2H3,(H2,18,19)
InChIKeyBPNLRKNKZICLMW-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate

ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate (PubChem CID 45104906) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate
PubChem CID45104906
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Nameethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(Oc2ccccc2[N+](=O)[O-])c(C#N)c1N
InChIInChI=1S/C16H14N4O5/c1-3-24-16(21)13-9(2)19-15(10(8-17)14(13)18)25-12-7-5-4-6-11(12)20(22)23/h4-7H,3H2,1-2H3,(H2,18,19)
InChIKeyBPNLRKNKZICLMW-UHFFFAOYSA-N
XLogP2.72
TPSA141.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

methyl 4-amino-5-cyano-2-methyl-6-phenoxypyridine-3-carboxylate
CID 45104903
ethyl 2-cyano-3-iodo-6-nitrobenzoate
CID 134642186
ethyl 2-cyano-6-nitro-3-(trifluoromethoxy)benzoate
CID 134643287
ethyl 4-amino-5-cyano-2-methyl-6-(2H-triazol-4-yl)pyridine-3-carboxylate
CID 141267410
ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7864511
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 4-amino-5-cyano-6-[(4-methoxybenzoyl)amino]-2-methylpyridine-3-carboxylate
CID 174550540
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate (CID 45104906) is ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate is CCOC(=O)c1c(C)nc(Oc2ccccc2[N+](=O)[O-])c(C#N)c1N.
What is the InChIKey of ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate?
The InChIKey is BPNLRKNKZICLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-3-24-16(21)13-9(2)19-15(10(8-17)14(13)18)25-12-7-5-4-6-11(12)20(22)23/h4-7H,3H2,1-2H3,(H2,18,19).
What are the key properties of ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate?
ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 45104906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).