4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline

C14H16BClN2O2 — CID 135396475

IUPAC4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline
SMILESCC1(C)OB(c2ccc3nncc(Cl)c3c2)OC1(C)C
InChIInChI=1S/C14H16BClN2O2/c1-13(2)14(3,4)20-15(19-13)9-5-6-12-10(7-9)11(16)8-17-18-12/h5-8H,1-4H3
InChIKeyDWAPCERRCLBQEM-UHFFFAOYSA-N
MW290.56 g/mol
LogP2.58
Rot. Bonds1

About 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline

4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline (PubChem CID 135396475) has the molecular formula C14H16BClN2O2 and a molecular weight of 290.56 g/mol. Its IUPAC name is 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline.

Molecular Properties

Compound Name4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline
PubChem CID135396475
Molecular FormulaC14H16BClN2O2
Molecular Weight290.56 g/mol
Exact Mass290.10
IUPAC Name4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline
SMILESCC1(C)OB(c2ccc3nncc(Cl)c3c2)OC1(C)C
InChIInChI=1S/C14H16BClN2O2/c1-13(2)14(3,4)20-15(19-13)9-5-6-12-10(7-9)11(16)8-17-18-12/h5-8H,1-4H3
InChIKeyDWAPCERRCLBQEM-UHFFFAOYSA-N
XLogP2.58
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 177197500
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171611249
2-chloro-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 59189593
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-4-yl]propan-2-ol
CID 175991327
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole;hydrochloride
CID 170911043
2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 67172433
2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59126938
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline?
The IUPAC name of 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline (CID 135396475) is 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline.
What is the SMILES notation for 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline?
The canonical SMILES for 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline is CC1(C)OB(c2ccc3nncc(Cl)c3c2)OC1(C)C.
What is the InChIKey of 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline?
The InChIKey is DWAPCERRCLBQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BClN2O2/c1-13(2)14(3,4)20-15(19-13)9-5-6-12-10(7-9)11(16)8-17-18-12/h5-8H,1-4H3.
What are the key properties of 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline?
4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline has a molecular weight of 290.56 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline is sourced from PubChem (CID 135396475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).