CID 19922672

C8H13BNO3 — CID 19922672

IUPAC—
SMILESCC(N)=O.O[B]O.c1ccccc1
InChIInChI=1S/C6H6.C2H5NO.BH2O2/c1-2-4-6-5-3-1;1-2(3)4;2-1-3/h1-6H;1H3,(H2,3,4);2-3H
InChIKeyYBPKDNYHXDPYOG-UHFFFAOYSA-N
MW182.01 g/mol
LogP-0.32
Rot. Bonds

About CID 19922672

CID 19922672 (PubChem CID 19922672) has the molecular formula C8H13BNO3 and a molecular weight of 182.01 g/mol.

Molecular Properties

Compound NameCID 19922672
PubChem CID19922672
Molecular FormulaC8H13BNO3
Molecular Weight182.01 g/mol
Exact Mass182.10
IUPAC Name—
SMILESCC(N)=O.O[B]O.c1ccccc1
InChIInChI=1S/C6H6.C2H5NO.BH2O2/c1-2-4-6-5-3-1;1-2(3)4;2-1-3/h1-6H;1H3,(H2,3,4);2-3H
InChIKeyYBPKDNYHXDPYOG-UHFFFAOYSA-N
XLogP-0.32
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 19922672?
The IUPAC name of CID 19922672 (CID 19922672) is not available.
What is the SMILES notation for CID 19922672?
The canonical SMILES for CID 19922672 is CC(N)=O.O[B]O.c1ccccc1.
What is the InChIKey of CID 19922672?
The InChIKey is YBPKDNYHXDPYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H5NO.BH2O2/c1-2-4-6-5-3-1;1-2(3)4;2-1-3/h1-6H;1H3,(H2,3,4);2-3H.
What are the key properties of CID 19922672?
CID 19922672 has a molecular weight of 182.01 g/mol, XLogP of -0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19922672 is sourced from PubChem (CID 19922672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).