2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile

C17H17BN4O2 — CID 168543100

IUPAC2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile
SMILESCC1(C)OB(c2cc(C#N)cc(NC=C(C#N)C#N)c2)OC1(C)C
InChIInChI=1S/C17H17BN4O2/c1-16(2)17(3,4)24-18(23-16)14-5-12(8-19)6-15(7-14)22-11-13(9-20)10-21/h5-7,11,22H,1-4H3
InChIKeyDNHQSEKUYLASLL-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.20
Rot. Bonds3

About 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile

2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168543100) has the molecular formula C17H17BN4O2 and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168543100
Molecular FormulaC17H17BN4O2
Molecular Weight320.16 g/mol
Exact Mass320.14
IUPAC Name2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile
SMILESCC1(C)OB(c2cc(C#N)cc(NC=C(C#N)C#N)c2)OC1(C)C
InChIInChI=1S/C17H17BN4O2/c1-16(2)17(3,4)24-18(23-16)14-5-12(8-19)6-15(7-14)22-11-13(9-20)10-21/h5-7,11,22H,1-4H3
InChIKeyDNHQSEKUYLASLL-UHFFFAOYSA-N
XLogP2.20
TPSA101.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 123803803
3-(oxetan-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645592
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 123495851
2-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168603475
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile
CID 168550648
3,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 166010390
methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547783
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 134128653

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile (CID 168543100) is 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile is CC1(C)OB(c2cc(C#N)cc(NC=C(C#N)C#N)c2)OC1(C)C.
What is the InChIKey of 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is DNHQSEKUYLASLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN4O2/c1-16(2)17(3,4)24-18(23-16)14-5-12(8-19)6-15(7-14)22-11-13(9-20)10-21/h5-7,11,22H,1-4H3.
What are the key properties of 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile?
2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 320.16 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).