3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile

C13H9N3O4 — CID 103201672

IUPAC3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
SMILESCOc1ccc(Oc2cccnc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O4/c1-19-13-5-4-9(7-11(13)16(17)18)20-12-3-2-6-15-10(12)8-14/h2-7H,1H3
InChIKeyMSHWYYTTYAJKGF-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.66
Rot. Bonds4

About 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile

3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile (PubChem CID 103201672) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
PubChem CID103201672
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
SMILESCOc1ccc(Oc2cccnc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O4/c1-19-13-5-4-9(7-11(13)16(17)18)20-12-3-2-6-15-10(12)8-14/h2-7H,1H3
InChIKeyMSHWYYTTYAJKGF-UHFFFAOYSA-N
XLogP2.66
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

3-(5-methoxy-2-nitrophenoxy)pyridine-2-carbonitrile
CID 102702690
4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 103201652
2-chloro-3-[(4-methoxy-3-nitrophenoxy)methyl]pyridine
CID 103201604
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
CID 103201676
(1R)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanamine
CID 103201771
(1S)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201808
3-[(4-cyano-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62919934
5-iodo-2-(4-methoxy-3-nitrophenoxy)pyrimidine
CID 103202147
2-chloro-4-(4-methoxy-3-nitrophenoxy)-5-methylpyridine
CID 103201633
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile?
The IUPAC name of 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile (CID 103201672) is 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile?
The canonical SMILES for 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile is COc1ccc(Oc2cccnc2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile?
The InChIKey is MSHWYYTTYAJKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c1-19-13-5-4-9(7-11(13)16(17)18)20-12-3-2-6-15-10(12)8-14/h2-7H,1H3.
What are the key properties of 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile?
3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile has a molecular weight of 271.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 103201672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).