CID 163530707

C13H12BN3O3 — CID 163530707

IUPAC—
SMILES[B]c1cc2c(=O)c(C=O)c[nH]c2nc1N1CCOCC1
InChIInChI=1S/C13H12BN3O3/c14-10-5-9-11(19)8(7-18)6-15-12(9)16-13(10)17-1-3-20-4-2-17/h5-7H,1-4H2,(H,15,16,19)
InChIKeyQAMIHGXTYVWCJX-UHFFFAOYSA-N
MW269.07 g/mol
LogP-0.63
Rot. Bonds2

About CID 163530707

CID 163530707 (PubChem CID 163530707) has the molecular formula C13H12BN3O3 and a molecular weight of 269.07 g/mol.

Molecular Properties

Compound NameCID 163530707
PubChem CID163530707
Molecular FormulaC13H12BN3O3
Molecular Weight269.07 g/mol
Exact Mass269.10
IUPAC Name—
SMILES[B]c1cc2c(=O)c(C=O)c[nH]c2nc1N1CCOCC1
InChIInChI=1S/C13H12BN3O3/c14-10-5-9-11(19)8(7-18)6-15-12(9)16-13(10)17-1-3-20-4-2-17/h5-7H,1-4H2,(H,15,16,19)
InChIKeyQAMIHGXTYVWCJX-UHFFFAOYSA-N
XLogP-0.63
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163530707?
The IUPAC name of CID 163530707 (CID 163530707) is not available.
What is the SMILES notation for CID 163530707?
The canonical SMILES for CID 163530707 is [B]c1cc2c(=O)c(C=O)c[nH]c2nc1N1CCOCC1.
What is the InChIKey of CID 163530707?
The InChIKey is QAMIHGXTYVWCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BN3O3/c14-10-5-9-11(19)8(7-18)6-15-12(9)16-13(10)17-1-3-20-4-2-17/h5-7H,1-4H2,(H,15,16,19).
What are the key properties of CID 163530707?
CID 163530707 has a molecular weight of 269.07 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163530707 is sourced from PubChem (CID 163530707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).