5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile

C8H7N3O3 — CID 171094607

IUPAC5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile
SMILESCOc1cc([N+](=O)[O-])c(C#N)nc1C
InChIInChI=1S/C8H7N3O3/c1-5-8(14-2)3-7(11(12)13)6(4-9)10-5/h3H,1-2H3
InChIKeyNWBKFYIEMPXOMU-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.18
Rot. Bonds2

About 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile

5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile (PubChem CID 171094607) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile
PubChem CID171094607
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile
SMILESCOc1cc([N+](=O)[O-])c(C#N)nc1C
InChIInChI=1S/C8H7N3O3/c1-5-8(14-2)3-7(11(12)13)6(4-9)10-5/h3H,1-2H3
InChIKeyNWBKFYIEMPXOMU-UHFFFAOYSA-N
XLogP1.18
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile?
The IUPAC name of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile (CID 171094607) is 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile is COc1cc([N+](=O)[O-])c(C#N)nc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile?
The InChIKey is NWBKFYIEMPXOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-5-8(14-2)3-7(11(12)13)6(4-9)10-5/h3H,1-2H3.
What are the key properties of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile?
5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile has a molecular weight of 193.16 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 171094607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).