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

C14H14BN2O4- — CID 138857943

IUPAC1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18)/q-1
InChIKeyCSBOJZLPMQOJQD-UHFFFAOYSA-N
MW285.09 g/mol
LogP0.99
Rot. Bonds2

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

1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea (PubChem CID 138857943) has the molecular formula C14H14BN2O4- and a molecular weight of 285.09 g/mol. Its IUPAC name is 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea
PubChem CID138857943
Molecular FormulaC14H14BN2O4-
Molecular Weight285.09 g/mol
Exact Mass285.11
IUPAC Name1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18)/q-1
InChIKeyCSBOJZLPMQOJQD-UHFFFAOYSA-N
XLogP0.99
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea?
The IUPAC name of 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea (CID 138857943) is 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea.
What is the SMILES notation for 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea?
The canonical SMILES for 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2c(c1)[B-](O)(O)OC2.
What is the InChIKey of 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea?
The InChIKey is CSBOJZLPMQOJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BN2O4/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-21-15(19,20)13(10)8-12/h1-8,19-20H,9H2,(H2,16,17,18)/q-1.
What are the key properties of 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea?
1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea has a molecular weight of 285.09 g/mol, XLogP of 0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-3-phenylurea is sourced from PubChem (CID 138857943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).