5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile

C18H20N2O4 — CID 168537050

IUPAC5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile
SMILESCC1(C)OC(=O)C(=CNc2ccc(C(C)(C)C)cc2C#N)C(=O)O1
InChIInChI=1S/C18H20N2O4/c1-17(2,3)12-6-7-14(11(8-12)9-19)20-10-13-15(21)23-18(4,5)24-16(13)22/h6-8,10,20H,1-5H3
InChIKeyURMBQKQDIYNJSQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.99
Rot. Bonds2

About 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile

5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile (PubChem CID 168537050) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile
PubChem CID168537050
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile
SMILESCC1(C)OC(=O)C(=CNc2ccc(C(C)(C)C)cc2C#N)C(=O)O1
InChIInChI=1S/C18H20N2O4/c1-17(2,3)12-6-7-14(11(8-12)9-19)20-10-13-15(21)23-18(4,5)24-16(13)22/h6-8,10,20H,1-5H3
InChIKeyURMBQKQDIYNJSQ-UHFFFAOYSA-N
XLogP2.99
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile?
The IUPAC name of 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile (CID 168537050) is 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile.
What is the SMILES notation for 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile?
The canonical SMILES for 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile is CC1(C)OC(=O)C(=CNc2ccc(C(C)(C)C)cc2C#N)C(=O)O1.
What is the InChIKey of 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile?
The InChIKey is URMBQKQDIYNJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-17(2,3)12-6-7-14(11(8-12)9-19)20-10-13-15(21)23-18(4,5)24-16(13)22/h6-8,10,20H,1-5H3.
What are the key properties of 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile?
5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile has a molecular weight of 328.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzonitrile is sourced from PubChem (CID 168537050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).