5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene

C18H27N3O3 — CID 171095017

IUPAC5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene
SMILESC=CCCCCC(C)CC.COc1cc([N+](=O)[O-])c(C#N)nc1C
InChIInChI=1S/C10H20.C8H7N3O3/c1-4-6-7-8-9-10(3)5-2;1-5-8(14-2)3-7(11(12)13)6(4-9)10-5/h4,10H,1,5-9H2,2-3H3;3H,1-2H3
InChIKeySZYZLWVZWHTHRW-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.96
Rot. Bonds8

About 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene

5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene (PubChem CID 171095017) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene.

Molecular Properties

Compound Name5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene
PubChem CID171095017
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene
SMILESC=CCCCCC(C)CC.COc1cc([N+](=O)[O-])c(C#N)nc1C
InChIInChI=1S/C10H20.C8H7N3O3/c1-4-6-7-8-9-10(3)5-2;1-5-8(14-2)3-7(11(12)13)6(4-9)10-5/h4,10H,1,5-9H2,2-3H3;3H,1-2H3
InChIKeySZYZLWVZWHTHRW-UHFFFAOYSA-N
XLogP4.96
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene?
The IUPAC name of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene (CID 171095017) is 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene.
What is the SMILES notation for 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene?
The canonical SMILES for 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene is C=CCCCCC(C)CC.COc1cc([N+](=O)[O-])c(C#N)nc1C.
What is the InChIKey of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene?
The InChIKey is SZYZLWVZWHTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C8H7N3O3/c1-4-6-7-8-9-10(3)5-2;1-5-8(14-2)3-7(11(12)13)6(4-9)10-5/h4,10H,1,5-9H2,2-3H3;3H,1-2H3.
What are the key properties of 5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene?
5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;7-methylnon-1-ene has a molecular weight of 333.43 g/mol, XLogP of 4.96, 8 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;7-methylnon-1-ene is sourced from PubChem (CID 171095017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).