ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

C10H11BClNO4 — CID 147035571

IUPACethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C10H11BClNO4/c1-2-16-10(14)13-7-4-3-6-5-17-11(15)8(6)9(7)12/h3-4,15H,2,5H2,1H3,(H,13,14)
InChIKeyAYKWVNRVYQXMIT-UHFFFAOYSA-N
MW255.47 g/mol
LogP1.13
Rot. Bonds2

About ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (PubChem CID 147035571) has the molecular formula C10H11BClNO4 and a molecular weight of 255.47 g/mol. Its IUPAC name is ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
PubChem CID147035571
Molecular FormulaC10H11BClNO4
Molecular Weight255.47 g/mol
Exact Mass255.05
IUPAC Nameethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1Cl)B(O)OC2
InChIInChI=1S/C10H11BClNO4/c1-2-16-10(14)13-7-4-3-6-5-17-11(15)8(6)9(7)12/h3-4,15H,2,5H2,1H3,(H,13,14)
InChIKeyAYKWVNRVYQXMIT-UHFFFAOYSA-N
XLogP1.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamodithioate
CID 147004257
ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate
CID 142597370
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
ethyl N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 110778029
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
ethyl N-(5-chloro-2-iodo-4-methylphenyl)carbamate
CID 131846229
[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 67174527
ethyl N-(3,4-dichloro-2-cyclohexylphenyl)carbamate
CID 70477773
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The IUPAC name of ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (CID 147035571) is ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.
What is the SMILES notation for ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The canonical SMILES for ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is CCOC(=O)Nc1ccc2c(c1Cl)B(O)OC2.
What is the InChIKey of ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The InChIKey is AYKWVNRVYQXMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BClNO4/c1-2-16-10(14)13-7-4-3-6-5-17-11(15)8(6)9(7)12/h3-4,15H,2,5H2,1H3,(H,13,14).
What are the key properties of ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate has a molecular weight of 255.47 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is sourced from PubChem (CID 147035571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).