CID 90021894

C14H10BF2N2O4 — CID 90021894

IUPAC—
SMILESNC(=O)c1cc(O[B]Oc2ccc(F)c(C(N)=O)c2)ccc1F
InChIInChI=1S/C14H10BF2N2O4/c16-11-3-1-7(5-9(11)13(18)20)22-15-23-8-2-4-12(17)10(6-8)14(19)21/h1-6H,(H2,18,20)(H2,19,21)
InChIKeyDUSPDDQQRNRCEN-UHFFFAOYSA-N
MW319.05 g/mol
LogP1.15
Rot. Bonds6

About CID 90021894

CID 90021894 (PubChem CID 90021894) has the molecular formula C14H10BF2N2O4 and a molecular weight of 319.05 g/mol.

Molecular Properties

Compound NameCID 90021894
PubChem CID90021894
Molecular FormulaC14H10BF2N2O4
Molecular Weight319.05 g/mol
Exact Mass319.07
IUPAC Name—
SMILESNC(=O)c1cc(O[B]Oc2ccc(F)c(C(N)=O)c2)ccc1F
InChIInChI=1S/C14H10BF2N2O4/c16-11-3-1-7(5-9(11)13(18)20)22-15-23-8-2-4-12(17)10(6-8)14(19)21/h1-6H,(H2,18,20)(H2,19,21)
InChIKeyDUSPDDQQRNRCEN-UHFFFAOYSA-N
XLogP1.15
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.05
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90021894?
The IUPAC name of CID 90021894 (CID 90021894) is not available.
What is the SMILES notation for CID 90021894?
The canonical SMILES for CID 90021894 is NC(=O)c1cc(O[B]Oc2ccc(F)c(C(N)=O)c2)ccc1F.
What is the InChIKey of CID 90021894?
The InChIKey is DUSPDDQQRNRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BF2N2O4/c16-11-3-1-7(5-9(11)13(18)20)22-15-23-8-2-4-12(17)10(6-8)14(19)21/h1-6H,(H2,18,20)(H2,19,21).
What are the key properties of CID 90021894?
CID 90021894 has a molecular weight of 319.05 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90021894 is sourced from PubChem (CID 90021894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).