2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile

C13H10N4O4 — CID 107546076

IUPAC2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])c(Oc2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C13H10N4O4/c1-8-5-9(7-14)16-13(15-8)21-12-6-10(20-2)3-4-11(12)17(18)19/h3-6H,1-2H3
InChIKeyMLFSIKODCTXNME-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.37
Rot. Bonds4

About 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile

2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107546076) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
PubChem CID107546076
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])c(Oc2nc(C)cc(C#N)n2)c1
InChIInChI=1S/C13H10N4O4/c1-8-5-9(7-14)16-13(15-8)21-12-6-10(20-2)3-4-11(12)17(18)19/h3-6H,1-2H3
InChIKeyMLFSIKODCTXNME-UHFFFAOYSA-N
XLogP2.37
TPSA111.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
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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Related Compounds

2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545863
2-(2-fluoro-6-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107546052
4-chloro-6-(5-methoxy-2-nitrophenoxy)-1,3,5-triazin-2-amine
CID 102703874
3-(5-methoxy-2-nitrophenoxy)pyridine-2-carbonitrile
CID 102702690
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
2,6-dimethyl-4-(5-methyl-2-nitrophenoxy)pyridine-3-carbonitrile
CID 81061226
6-(5-methoxy-2-nitrophenoxy)-2-methylpyrimidin-4-amine
CID 102703887
6-methyl-2-[(2-methyl-3-pyridinyl)oxy]pyrimidine-4-carbonitrile
CID 107545995
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-6-methylpyrimidine-4-carbonitrile
CID 107546090
4-(5-methoxy-2-nitrophenoxy)pyridin-2-amine
CID 102703861
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
3-methoxy-4-(5-methoxy-2-nitrophenoxy)phenol
CID 163522418

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile (CID 107546076) is 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile is COc1ccc([N+](=O)[O-])c(Oc2nc(C)cc(C#N)n2)c1.
What is the InChIKey of 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is MLFSIKODCTXNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-8-5-9(7-14)16-13(15-8)21-12-6-10(20-2)3-4-11(12)17(18)19/h3-6H,1-2H3.
What are the key properties of 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile?
2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 286.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107546076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).