4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile

C10H9N3O3 — CID 170800303

IUPAC4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
SMILESCOc1ncc([N+](=O)[O-])cc1C=CCC#N
InChIInChI=1S/C10H9N3O3/c1-16-10-8(4-2-3-5-11)6-9(7-12-10)13(14)15/h2,4,6-7H,3H2,1H3
InChIKeyGZVWZMJIPMOOOC-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.93
Rot. Bonds4

About 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile

4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile (PubChem CID 170800303) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
PubChem CID170800303
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
SMILESCOc1ncc([N+](=O)[O-])cc1C=CCC#N
InChIInChI=1S/C10H9N3O3/c1-16-10-8(4-2-3-5-11)6-9(7-12-10)13(14)15/h2,4,6-7H,3H2,1H3
InChIKeyGZVWZMJIPMOOOC-UHFFFAOYSA-N
XLogP1.93
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile (CID 170800303) is 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile is COc1ncc([N+](=O)[O-])cc1C=CCC#N.
What is the InChIKey of 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile?
The InChIKey is GZVWZMJIPMOOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-10-8(4-2-3-5-11)6-9(7-12-10)13(14)15/h2,4,6-7H,3H2,1H3.
What are the key properties of 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile?
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile has a molecular weight of 219.20 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170800303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).