N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid

C14H12BCl2FN2O — CID 158241433

IUPACN-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1cc(F)cc2c1Cc1ncc(Cl)c(Cl)c1-2
InChIInChI=1S/C14H12BCl2FN2O/c1-15(21)20(2)12-4-7(18)3-9-8(12)5-11-13(9)14(17)10(16)6-19-11/h3-4,6,21H,5H2,1-2H3
InChIKeyAQHDQSKMIVJLLF-UHFFFAOYSA-N
MW324.98 g/mol
LogP3.65
Rot. Bonds2

About N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid

N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid (PubChem CID 158241433) has the molecular formula C14H12BCl2FN2O and a molecular weight of 324.98 g/mol. Its IUPAC name is N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid
PubChem CID158241433
Molecular FormulaC14H12BCl2FN2O
Molecular Weight324.98 g/mol
Exact Mass324.04
IUPAC NameN-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1cc(F)cc2c1Cc1ncc(Cl)c(Cl)c1-2
InChIInChI=1S/C14H12BCl2FN2O/c1-15(21)20(2)12-4-7(18)3-9-8(12)5-11-13(9)14(17)10(16)6-19-11/h3-4,6,21H,5H2,1-2H3
InChIKeyAQHDQSKMIVJLLF-UHFFFAOYSA-N
XLogP3.65
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.98
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid?
The IUPAC name of N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid (CID 158241433) is N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid.
What is the SMILES notation for N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid?
The canonical SMILES for N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid is CB(O)N(C)c1cc(F)cc2c1Cc1ncc(Cl)c(Cl)c1-2.
What is the InChIKey of N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid?
The InChIKey is AQHDQSKMIVJLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BCl2FN2O/c1-15(21)20(2)12-4-7(18)3-9-8(12)5-11-13(9)14(17)10(16)6-19-11/h3-4,6,21H,5H2,1-2H3.
What are the key properties of N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid?
N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid has a molecular weight of 324.98 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-6-fluoro-9H-indeno[2,1-b]pyridin-8-yl)-N-dimethylboronamidic acid is sourced from PubChem (CID 158241433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).