CID 91046691

C14H8BN2O10 — CID 91046691

IUPAC—
SMILESO=C(O)c1cc(O[B]Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8BN2O10/c18-13(19)9-5-7(1-3-11(9)16(22)23)26-15-27-8-2-4-12(17(24)25)10(6-8)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyZASXWARCUVPYBC-UHFFFAOYSA-N
MW375.03 g/mol
LogP1.89
Rot. Bonds8

About CID 91046691

CID 91046691 (PubChem CID 91046691) has the molecular formula C14H8BN2O10 and a molecular weight of 375.03 g/mol.

Molecular Properties

Compound NameCID 91046691
PubChem CID91046691
Molecular FormulaC14H8BN2O10
Molecular Weight375.03 g/mol
Exact Mass375.03
IUPAC Name—
SMILESO=C(O)c1cc(O[B]Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8BN2O10/c18-13(19)9-5-7(1-3-11(9)16(22)23)26-15-27-8-2-4-12(17(24)25)10(6-8)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyZASXWARCUVPYBC-UHFFFAOYSA-N
XLogP1.89
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.03
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91046691?
The IUPAC name of CID 91046691 (CID 91046691) is not available.
What is the SMILES notation for CID 91046691?
The canonical SMILES for CID 91046691 is O=C(O)c1cc(O[B]Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of CID 91046691?
The InChIKey is ZASXWARCUVPYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BN2O10/c18-13(19)9-5-7(1-3-11(9)16(22)23)26-15-27-8-2-4-12(17(24)25)10(6-8)14(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of CID 91046691?
CID 91046691 has a molecular weight of 375.03 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91046691 is sourced from PubChem (CID 91046691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).