1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea

C15H16BN2O4- — CID 138857944

IUPAC1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1
InChIKeyOZPLHZMPGOIEJW-UHFFFAOYSA-N
MW299.12 g/mol
LogP0.67
Rot. Bonds3

About 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea

1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea (PubChem CID 138857944) has the molecular formula C15H16BN2O4- and a molecular weight of 299.12 g/mol. Its IUPAC name is 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea
PubChem CID138857944
Molecular FormulaC15H16BN2O4-
Molecular Weight299.12 g/mol
Exact Mass299.12
IUPAC Name1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1
InChIKeyOZPLHZMPGOIEJW-UHFFFAOYSA-N
XLogP0.67
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 50.67
H-Bond Donors ≤ 54
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 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea?
The IUPAC name of 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea (CID 138857944) is 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea is O=C(NCc1ccccc1)Nc1ccc2c(c1)[B-](O)(O)OC2.
What is the InChIKey of 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea?
The InChIKey is OZPLHZMPGOIEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1.
What are the key properties of 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea?
1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea has a molecular weight of 299.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)urea is sourced from PubChem (CID 138857944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).