(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile

C15H15N3O2 — CID 177199523

IUPAC(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C/c2cccn2C)C1=O
InChIInChI=1S/C15H15N3O2/c1-4-18-14(19)12(8-11-6-5-7-17(11)3)10(2)13(9-16)15(18)20/h5-8H,4H2,1-3H3/b12-8-
InChIKeyMCWHSGPNUAHBTJ-WQLSENKSSA-N
MW269.30 g/mol
LogP1.64
Rot. Bonds2

About (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile

(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 177199523) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID177199523
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C/c2cccn2C)C1=O
InChIInChI=1S/C15H15N3O2/c1-4-18-14(19)12(8-11-6-5-7-17(11)3)10(2)13(9-16)15(18)20/h5-8H,4H2,1-3H3/b12-8-
InChIKeyMCWHSGPNUAHBTJ-WQLSENKSSA-N
XLogP1.64
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 177199523) is (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C/c2cccn2C)C1=O.
What is the InChIKey of (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is MCWHSGPNUAHBTJ-WQLSENKSSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-4-18-14(19)12(8-11-6-5-7-17(11)3)10(2)13(9-16)15(18)20/h5-8H,4H2,1-3H3/b12-8-.
What are the key properties of (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethyl-4-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 177199523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).