[3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide

C12H13B2FN3O4- — CID 102353133

IUPAC[3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide
SMILES[H]/N=C1\C=C/C(=N\c2ccc(N)cc2B(O)O)C=C1[B-](O)(O)F
InChIInChI=1S/C12H13B2FN3O4/c15-14(21,22)10-6-8(2-3-11(10)17)18-12-4-1-7(16)5-9(12)13(19)20/h1-6,17,19-22H,16H2/q-1/b17-11+,18-8+
InChIKeyPYXKCKNAZYBBFE-HVIJAGLHSA-N
MW303.88 g/mol
LogP-1.03
Rot. Bonds3

About [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide

[3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide (PubChem CID 102353133) has the molecular formula C12H13B2FN3O4- and a molecular weight of 303.88 g/mol. Its IUPAC name is [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide.

Molecular Properties

Compound Name[3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide
PubChem CID102353133
Molecular FormulaC12H13B2FN3O4-
Molecular Weight303.88 g/mol
Exact Mass304.11
IUPAC Name[3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide
SMILES[H]/N=C1\C=C/C(=N\c2ccc(N)cc2B(O)O)C=C1[B-](O)(O)F
InChIInChI=1S/C12H13B2FN3O4/c15-14(21,22)10-6-8(2-3-11(10)17)18-12-4-1-7(16)5-9(12)13(19)20/h1-6,17,19-22H,16H2/q-1/b17-11+,18-8+
InChIKeyPYXKCKNAZYBBFE-HVIJAGLHSA-N
XLogP-1.03
TPSA143.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.88
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide?
The IUPAC name of [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide (CID 102353133) is [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide.
What is the SMILES notation for [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide?
The canonical SMILES for [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide is [H]/N=C1\C=C/C(=N\c2ccc(N)cc2B(O)O)C=C1[B-](O)(O)F.
What is the InChIKey of [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide?
The InChIKey is PYXKCKNAZYBBFE-HVIJAGLHSA-N. The full InChI is InChI=1S/C12H13B2FN3O4/c15-14(21,22)10-6-8(2-3-11(10)17)18-12-4-1-7(16)5-9(12)13(19)20/h1-6,17,19-22H,16H2/q-1/b17-11+,18-8+.
What are the key properties of [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide?
[3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide has a molecular weight of 303.88 g/mol, XLogP of -1.03, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-2-boronophenyl)imino-6-iminocyclohexa-1,4-dien-1-yl]-fluoro-dihydroxyboranuide is sourced from PubChem (CID 102353133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).