7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid

C10H9BO4 — CID 123431450

IUPAC7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid
SMILESC=Cc1c(C(=O)O)ccc2c1B(O)OC2
InChIInChI=1S/C10H9BO4/c1-2-7-8(10(12)13)4-3-6-5-15-11(14)9(6)7/h2-4,14H,1,5H2,(H,12,13)
InChIKeyNXLXDAHCFQFJPQ-UHFFFAOYSA-N
MW203.99 g/mol
LogP0.25
Rot. Bonds2

About 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid

7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid (PubChem CID 123431450) has the molecular formula C10H9BO4 and a molecular weight of 203.99 g/mol. Its IUPAC name is 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid.

Molecular Properties

Compound Name7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid
PubChem CID123431450
Molecular FormulaC10H9BO4
Molecular Weight203.99 g/mol
Exact Mass204.06
IUPAC Name7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid
SMILESC=Cc1c(C(=O)O)ccc2c1B(O)OC2
InChIInChI=1S/C10H9BO4/c1-2-7-8(10(12)13)4-3-6-5-15-11(14)9(6)7/h2-4,14H,1,5H2,(H,12,13)
InChIKeyNXLXDAHCFQFJPQ-UHFFFAOYSA-N
XLogP0.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.99
LogP ≤ 50.25
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

2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
2-ethenyl-3,4-dihydroxybenzoic acid
CID 176903031
3,4-dichloro-2-ethenylbenzoic acid
CID 54092126
(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-1-phenylprop-2-en-1-one
CID 58403991
(2S)-2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587859
1-hydroxy-7,8-dihydro-3H-cyclopenta[g][2,1]benzoxaborol-6-one
CID 129011355
4-ethenyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 130282207
2-ethenyl-3-trimethylsilylbenzoic acid
CID 69284349
3-bromo-2-ethenylbenzoic acid
CID 141075495
2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 175572544
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol
CID 90460836

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid?
The IUPAC name of 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid (CID 123431450) is 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid.
What is the SMILES notation for 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid?
The canonical SMILES for 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid is C=Cc1c(C(=O)O)ccc2c1B(O)OC2.
What is the InChIKey of 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid?
The InChIKey is NXLXDAHCFQFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BO4/c1-2-7-8(10(12)13)4-3-6-5-15-11(14)9(6)7/h2-4,14H,1,5H2,(H,12,13).
What are the key properties of 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid?
7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid has a molecular weight of 203.99 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylic acid is sourced from PubChem (CID 123431450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).