CID 162593130

C12H10BF3N2O4 — CID 162593130

IUPAC—
SMILES[B]c1cc(C2CCCO2)c(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10BF3N2O4/c13-6-4-7(9-2-1-3-22-9)10(8(5-6)18(20)21)17-11(19)12(14,15)16/h4-5,9H,1-3H2,(H,17,19)
InChIKeyZVNBJIOCZGEYDF-UHFFFAOYSA-N
MW314.03 g/mol
LogP1.74
Rot. Bonds3

About CID 162593130

CID 162593130 (PubChem CID 162593130) has the molecular formula C12H10BF3N2O4 and a molecular weight of 314.03 g/mol.

Molecular Properties

Compound NameCID 162593130
PubChem CID162593130
Molecular FormulaC12H10BF3N2O4
Molecular Weight314.03 g/mol
Exact Mass314.07
IUPAC Name—
SMILES[B]c1cc(C2CCCO2)c(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10BF3N2O4/c13-6-4-7(9-2-1-3-22-9)10(8(5-6)18(20)21)17-11(19)12(14,15)16/h4-5,9H,1-3H2,(H,17,19)
InChIKeyZVNBJIOCZGEYDF-UHFFFAOYSA-N
XLogP1.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.03
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 162593130?
The IUPAC name of CID 162593130 (CID 162593130) is not available.
What is the SMILES notation for CID 162593130?
The canonical SMILES for CID 162593130 is [B]c1cc(C2CCCO2)c(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of CID 162593130?
The InChIKey is ZVNBJIOCZGEYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF3N2O4/c13-6-4-7(9-2-1-3-22-9)10(8(5-6)18(20)21)17-11(19)12(14,15)16/h4-5,9H,1-3H2,(H,17,19).
What are the key properties of CID 162593130?
CID 162593130 has a molecular weight of 314.03 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162593130 is sourced from PubChem (CID 162593130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).