4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide

C15H16BN2O3- — CID 139033933

IUPAC4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@@H]2Cc3ccccc3[B-](O)(O)O2)cc1
InChIInChI=1S/C15H16BN2O3/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19,20)21-14/h1-8,14,19-20H,9H2,(H3,17,18)/q-1/t14-/m0/s1
InChIKeyMKXFFPCFJQYZGI-AWEZNQCLSA-N
MW283.12 g/mol
LogP0.42
Rot. Bonds2

About 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide

4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide (PubChem CID 139033933) has the molecular formula C15H16BN2O3- and a molecular weight of 283.12 g/mol. Its IUPAC name is 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide
PubChem CID139033933
Molecular FormulaC15H16BN2O3-
Molecular Weight283.12 g/mol
Exact Mass283.13
IUPAC Name4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc([C@@H]2Cc3ccccc3[B-](O)(O)O2)cc1
InChIInChI=1S/C15H16BN2O3/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19,20)21-14/h1-8,14,19-20H,9H2,(H3,17,18)/q-1/t14-/m0/s1
InChIKeyMKXFFPCFJQYZGI-AWEZNQCLSA-N
XLogP0.42
TPSA99.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide (CID 139033933) is 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc([C@@H]2Cc3ccccc3[B-](O)(O)O2)cc1.
What is the InChIKey of 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide?
The InChIKey is MKXFFPCFJQYZGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16BN2O3/c17-15(18)11-7-5-10(6-8-11)14-9-12-3-1-2-4-13(12)16(19,20)21-14/h1-8,14,19-20H,9H2,(H3,17,18)/q-1/t14-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide?
4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide has a molecular weight of 283.12 g/mol, XLogP of 0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dihydroxy-3-oxa-2-boranuidabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl]benzenecarboximidamide is sourced from PubChem (CID 139033933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).