(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

C15H14BNO4 — CID 139270772

IUPAC(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESCc1ccc(OC(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H14BNO4/c1-10-2-6-13(7-3-10)21-15(18)17-12-5-4-11-9-20-16(19)14(11)8-12/h2-8,19H,9H2,1H3,(H,17,18)
InChIKeyPCGKOFLZSDBDCU-UHFFFAOYSA-N
MW283.09 g/mol
LogP1.82
Rot. Bonds2

About (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate

(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (PubChem CID 139270772) has the molecular formula C15H14BNO4 and a molecular weight of 283.09 g/mol. Its IUPAC name is (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
PubChem CID139270772
Molecular FormulaC15H14BNO4
Molecular Weight283.09 g/mol
Exact Mass283.10
IUPAC Name(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
SMILESCc1ccc(OC(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C15H14BNO4/c1-10-2-6-13(7-3-10)21-15(18)17-12-5-4-11-9-20-16(19)14(11)8-12/h2-8,19H,9H2,1H3,(H,17,18)
InChIKeyPCGKOFLZSDBDCU-UHFFFAOYSA-N
XLogP1.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The IUPAC name of (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate (CID 139270772) is (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate.
What is the SMILES notation for (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The canonical SMILES for (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is Cc1ccc(OC(=O)Nc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
The InChIKey is PCGKOFLZSDBDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO4/c1-10-2-6-13(7-3-10)21-15(18)17-12-5-4-11-9-20-16(19)14(11)8-12/h2-8,19H,9H2,1H3,(H,17,18).
What are the key properties of (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate?
(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate has a molecular weight of 283.09 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate is sourced from PubChem (CID 139270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).