5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide

C12H15BClNO4 — CID 140761779

IUPAC5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide
SMILESCCC(CO)NC(=O)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C12H15BClNO4/c1-2-8(5-16)15-12(17)9-4-10-7(3-11(9)14)6-19-13(10)18/h3-4,8,16,18H,2,5-6H2,1H3,(H,15,17)
InChIKeyPWWQAZYWBQNLQR-UHFFFAOYSA-N
MW283.52 g/mol
LogP0.06
Rot. Bonds4

About 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide

5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 140761779) has the molecular formula C12H15BClNO4 and a molecular weight of 283.52 g/mol. Its IUPAC name is 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID140761779
Molecular FormulaC12H15BClNO4
Molecular Weight283.52 g/mol
Exact Mass283.08
IUPAC Name5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide
SMILESCCC(CO)NC(=O)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C12H15BClNO4/c1-2-8(5-16)15-12(17)9-4-10-7(3-11(9)14)6-19-13(10)18/h3-4,8,16,18H,2,5-6H2,1H3,(H,15,17)
InChIKeyPWWQAZYWBQNLQR-UHFFFAOYSA-N
XLogP0.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.52
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide (CID 140761779) is 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide is CCC(CO)NC(=O)c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is PWWQAZYWBQNLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BClNO4/c1-2-8(5-16)15-12(17)9-4-10-7(3-11(9)14)6-19-13(10)18/h3-4,8,16,18H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide?
5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 283.52 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 140761779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).