5-methoxy-4-nitropyridine-3-carbonitrile

C7H5N3O3 — CID 130938715

IUPAC5-methoxy-4-nitropyridine-3-carbonitrile
SMILESCOc1cncc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c1-13-6-4-9-3-5(2-8)7(6)10(11)12/h3-4H,1H3
InChIKeyQFRDYQBJBMBHBR-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.87
Rot. Bonds2

About 5-methoxy-4-nitropyridine-3-carbonitrile

5-methoxy-4-nitropyridine-3-carbonitrile (PubChem CID 130938715) has the molecular formula C7H5N3O3 and a molecular weight of 179.13 g/mol. Its IUPAC name is 5-methoxy-4-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-methoxy-4-nitropyridine-3-carbonitrile
PubChem CID130938715
Molecular FormulaC7H5N3O3
Molecular Weight179.13 g/mol
Exact Mass179.03
IUPAC Name5-methoxy-4-nitropyridine-3-carbonitrile
SMILESCOc1cncc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3/c1-13-6-4-9-3-5(2-8)7(6)10(11)12/h3-4H,1H3
InChIKeyQFRDYQBJBMBHBR-UHFFFAOYSA-N
XLogP0.87
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 50.87
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-4-nitropyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-amino-4-nitropyridine-3-carbonitrile
CID 19034852
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile
CID 134672422
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-nitropyridine-3-carbonitrile?
The IUPAC name of 5-methoxy-4-nitropyridine-3-carbonitrile (CID 130938715) is 5-methoxy-4-nitropyridine-3-carbonitrile.
What is the SMILES notation for 5-methoxy-4-nitropyridine-3-carbonitrile?
The canonical SMILES for 5-methoxy-4-nitropyridine-3-carbonitrile is COc1cncc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-4-nitropyridine-3-carbonitrile?
The InChIKey is QFRDYQBJBMBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c1-13-6-4-9-3-5(2-8)7(6)10(11)12/h3-4H,1H3.
What are the key properties of 5-methoxy-4-nitropyridine-3-carbonitrile?
5-methoxy-4-nitropyridine-3-carbonitrile has a molecular weight of 179.13 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-nitropyridine-3-carbonitrile is sourced from PubChem (CID 130938715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).