CID 171653993

C11H10BN2O4 — CID 171653993

IUPAC—
SMILES[B]=C1C=CC(=O)N1CC(=O)ON1C(=C)CCC1=O
InChIInChI=1S/C11H10BN2O4/c1-7-2-4-10(16)14(7)18-11(17)6-13-8(12)3-5-9(13)15/h3,5H,1-2,4,6H2
InChIKeyQFJPKOBZGPKUGE-UHFFFAOYSA-N
MW245.02 g/mol
LogP-0.72
Rot. Bonds3

About CID 171653993

CID 171653993 (PubChem CID 171653993) has the molecular formula C11H10BN2O4 and a molecular weight of 245.02 g/mol.

Molecular Properties

Compound NameCID 171653993
PubChem CID171653993
Molecular FormulaC11H10BN2O4
Molecular Weight245.02 g/mol
Exact Mass245.07
IUPAC Name—
SMILES[B]=C1C=CC(=O)N1CC(=O)ON1C(=C)CCC1=O
InChIInChI=1S/C11H10BN2O4/c1-7-2-4-10(16)14(7)18-11(17)6-13-8(12)3-5-9(13)15/h3,5H,1-2,4,6H2
InChIKeyQFJPKOBZGPKUGE-UHFFFAOYSA-N
XLogP-0.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
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 171653993?
The IUPAC name of CID 171653993 (CID 171653993) is not available.
What is the SMILES notation for CID 171653993?
The canonical SMILES for CID 171653993 is [B]=C1C=CC(=O)N1CC(=O)ON1C(=C)CCC1=O.
What is the InChIKey of CID 171653993?
The InChIKey is QFJPKOBZGPKUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BN2O4/c1-7-2-4-10(16)14(7)18-11(17)6-13-8(12)3-5-9(13)15/h3,5H,1-2,4,6H2.
What are the key properties of CID 171653993?
CID 171653993 has a molecular weight of 245.02 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171653993 is sourced from PubChem (CID 171653993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).