(5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

C19H16N2O3 — CID 7735214

IUPAC(5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O
InChIInChI=1S/C19H16N2O3/c1-3-21-18(22)15(12(2)16(10-20)19(21)23)9-13-8-14-6-4-5-7-17(14)24-11-13/h4-9H,3,11H2,1-2H3/b15-9-
InChIKeyBRZLFVDGUXDYQE-DHDCSXOGSA-N
MW320.35 g/mol
LogP2.62
Rot. Bonds2

About (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 7735214) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID7735214
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O
InChIInChI=1S/C19H16N2O3/c1-3-21-18(22)15(12(2)16(10-20)19(21)23)9-13-8-14-6-4-5-7-17(14)24-11-13/h4-9H,3,11H2,1-2H3/b15-9-
InChIKeyBRZLFVDGUXDYQE-DHDCSXOGSA-N
XLogP2.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 7735214) is (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCN1C(=O)C(C#N)=C(C)/C(=C/C2=Cc3ccccc3OC2)C1=O.
What is the InChIKey of (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is BRZLFVDGUXDYQE-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-3-21-18(22)15(12(2)16(10-20)19(21)23)9-13-8-14-6-4-5-7-17(14)24-11-13/h4-9H,3,11H2,1-2H3/b15-9-.
What are the key properties of (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2H-chromen-3-ylmethylidene)-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 7735214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).