N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide

C11H13BNO4- — CID 58176407

IUPACN-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C11H13BNO4/c1-7(2)11(14)13-9-4-3-8-6-17-12(15,16)10(8)5-9/h3-5,15-16H,1,6H2,2H3,(H,13,14)/q-1
InChIKeyQUCNJMVGRXUWJV-UHFFFAOYSA-N
MW234.04 g/mol
LogP-0.14
Rot. Bonds2

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

N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide (PubChem CID 58176407) has the molecular formula C11H13BNO4- and a molecular weight of 234.04 g/mol. Its IUPAC name is N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide
PubChem CID58176407
Molecular FormulaC11H13BNO4-
Molecular Weight234.04 g/mol
Exact Mass234.09
IUPAC NameN-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)[B-](O)(O)OC2
InChIInChI=1S/C11H13BNO4/c1-7(2)11(14)13-9-4-3-8-6-17-12(15,16)10(8)5-9/h3-5,15-16H,1,6H2,2H3,(H,13,14)/q-1
InChIKeyQUCNJMVGRXUWJV-UHFFFAOYSA-N
XLogP-0.14
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide (CID 58176407) is N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2c(c1)[B-](O)(O)OC2.
What is the InChIKey of N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide?
The InChIKey is QUCNJMVGRXUWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BNO4/c1-7(2)11(14)13-9-4-3-8-6-17-12(15,16)10(8)5-9/h3-5,15-16H,1,6H2,2H3,(H,13,14)/q-1.
What are the key properties of N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide?
N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide has a molecular weight of 234.04 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 58176407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).