(2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile

C16H19N3O2 — CID 10356597

IUPAC(2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile
SMILESCCCC(=O)c1cccc(/C(C#N)=C2/NC(C)(C)CO2)n1
InChIInChI=1S/C16H19N3O2/c1-4-6-14(20)13-8-5-7-12(18-13)11(9-17)15-19-16(2,3)10-21-15/h5,7-8,19H,4,6,10H2,1-3H3/b15-11-
InChIKeyBVMSPGISXPWUIL-PTNGSMBKSA-N
MW285.35 g/mol
LogP2.65
Rot. Bonds4

About (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile

(2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile (PubChem CID 10356597) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile
PubChem CID10356597
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile
SMILESCCCC(=O)c1cccc(/C(C#N)=C2/NC(C)(C)CO2)n1
InChIInChI=1S/C16H19N3O2/c1-4-6-14(20)13-8-5-7-12(18-13)11(9-17)15-19-16(2,3)10-21-15/h5,7-8,19H,4,6,10H2,1-3H3/b15-11-
InChIKeyBVMSPGISXPWUIL-PTNGSMBKSA-N
XLogP2.65
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile (CID 10356597) is (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile is CCCC(=O)c1cccc(/C(C#N)=C2/NC(C)(C)CO2)n1.
What is the InChIKey of (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile?
The InChIKey is BVMSPGISXPWUIL-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-6-14(20)13-8-5-7-12(18-13)11(9-17)15-19-16(2,3)10-21-15/h5,7-8,19H,4,6,10H2,1-3H3/b15-11-.
What are the key properties of (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile?
(2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-butanoyl-2-pyridinyl)-2-(4,4-dimethyl-1,3-oxazolidin-2-ylidene)acetonitrile is sourced from PubChem (CID 10356597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).