6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile

C13H17N3O2 — CID 135827459

IUPAC6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC/C(=N/OC)c1cc(C#N)c(=O)[nH]c1CC
InChIInChI=1S/C13H17N3O2/c1-4-6-12(16-18-3)10-7-9(8-14)13(17)15-11(10)5-2/h7H,4-6H2,1-3H3,(H,15,17)/b16-12-
InChIKeyWFNAEMQPSMKVLA-VBKFSLOCSA-N
MW247.30 g/mol
LogP1.96
Rot. Bonds5

About 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile

6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 135827459) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID135827459
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC/C(=N/OC)c1cc(C#N)c(=O)[nH]c1CC
InChIInChI=1S/C13H17N3O2/c1-4-6-12(16-18-3)10-7-9(8-14)13(17)15-11(10)5-2/h7H,4-6H2,1-3H3,(H,15,17)/b16-12-
InChIKeyWFNAEMQPSMKVLA-VBKFSLOCSA-N
XLogP1.96
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 135827459) is 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile is CCC/C(=N/OC)c1cc(C#N)c(=O)[nH]c1CC.
What is the InChIKey of 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is WFNAEMQPSMKVLA-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-6-12(16-18-3)10-7-9(8-14)13(17)15-11(10)5-2/h7H,4-6H2,1-3H3,(H,15,17)/b16-12-.
What are the key properties of 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile?
6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(Z)-N-methoxy-C-propylcarbonimidoyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 135827459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).