3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C16H24BN3O3 — CID 123972483

IUPAC3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESC=C(N=CC)Nc1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O
InChIInChI=1S/C16H24BN3O3/c1-8-18-11(2)19-13-9-12(10-20(7)14(13)21)17-22-15(3,4)16(5,6)23-17/h8-10,19H,2H2,1,3-7H3
InChIKeyAEHROANAVUGCPF-UHFFFAOYSA-N
MW317.20 g/mol
LogP1.66
Rot. Bonds4

About 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 123972483) has the molecular formula C16H24BN3O3 and a molecular weight of 317.20 g/mol. Its IUPAC name is 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID123972483
Molecular FormulaC16H24BN3O3
Molecular Weight317.20 g/mol
Exact Mass317.19
IUPAC Name3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESC=C(N=CC)Nc1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O
InChIInChI=1S/C16H24BN3O3/c1-8-18-11(2)19-13-9-12(10-20(7)14(13)21)17-22-15(3,4)16(5,6)23-17/h8-10,19H,2H2,1,3-7H3
InChIKeyAEHROANAVUGCPF-UHFFFAOYSA-N
XLogP1.66
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 123972483) is 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is C=C(N=CC)Nc1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O.
What is the InChIKey of 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is AEHROANAVUGCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN3O3/c1-8-18-11(2)19-13-9-12(10-20(7)14(13)21)17-22-15(3,4)16(5,6)23-17/h8-10,19H,2H2,1,3-7H3.
What are the key properties of 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 317.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylideneamino)ethenylamino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 123972483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).