(8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid

C9H10BClO3 — CID 150094987

IUPAC(8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid
SMILESOB(O)c1ccc2c(c1Cl)OCCC2
InChIInChI=1S/C9H10BClO3/c11-8-7(10(12)13)4-3-6-2-1-5-14-9(6)8/h3-4,12-13H,1-2,5H2
InChIKeyDUAGGJNEYQOISV-UHFFFAOYSA-N
MW212.44 g/mol
LogP0.34
Rot. Bonds1

About (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid

(8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid (PubChem CID 150094987) has the molecular formula C9H10BClO3 and a molecular weight of 212.44 g/mol. Its IUPAC name is (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid.

Molecular Properties

Compound Name(8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid
PubChem CID150094987
Molecular FormulaC9H10BClO3
Molecular Weight212.44 g/mol
Exact Mass212.04
IUPAC Name(8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid
SMILESOB(O)c1ccc2c(c1Cl)OCCC2
InChIInChI=1S/C9H10BClO3/c11-8-7(10(12)13)4-3-6-2-1-5-14-9(6)8/h3-4,12-13H,1-2,5H2
InChIKeyDUAGGJNEYQOISV-UHFFFAOYSA-N
XLogP0.34
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-fluoro-2,3-dihydro-1-benzofuran-6-yl)boronic acid
CID 154669878
8-fluoro-3,4-dihydro-2H-chromen-7-ol
CID 101361843
7-fluoro-3,4-dihydro-2H-chromen-8-ol
CID 10630931
7-fluoro-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 22404817
8-chloro-3,4-dihydro-2H-chromen-6-ol
CID 84659825
1-(3,4-dihydro-2H-chromen-8-yl)ethanone
CID 82599043
7-propan-2-yl-3,4-dihydro-2H-chromen-8-amine
CID 160922016
8-chloro-7-methyl-3,4-dihydro-2H-chromene;5-chloro-6-methyl-1,2,3,4-tetrahydronaphthalene;1,2-dimethyl-4-propylbenzene;ethane
CID 143804569
8-bromo-7-fluoro-3,4-dihydro-2H-chromene
CID 155778553
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanol
CID 115837822
N-(3,4-dihydro-2H-chromen-8-yl)hydroxylamine
CID 57275899
1-(3,4-dihydro-2H-chromen-8-yl)-4,4-dimethylcyclohexan-1-ol
CID 114743453

Frequently Asked Questions

What is the IUPAC name of (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid?
The IUPAC name of (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid (CID 150094987) is (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid.
What is the SMILES notation for (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid?
The canonical SMILES for (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid is OB(O)c1ccc2c(c1Cl)OCCC2.
What is the InChIKey of (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid?
The InChIKey is DUAGGJNEYQOISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClO3/c11-8-7(10(12)13)4-3-6-2-1-5-14-9(6)8/h3-4,12-13H,1-2,5H2.
What are the key properties of (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid?
(8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid has a molecular weight of 212.44 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-3,4-dihydro-2H-chromen-7-yl)boronic acid is sourced from PubChem (CID 150094987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).