CID 68891597

C10H15BNO3 — CID 68891597

IUPAC—
SMILESCC(C)NC(=O)c1ccccc1.O[B]O
InChIInChI=1S/C10H13NO.BH2O2/c1-8(2)11-10(12)9-6-4-3-5-7-9;2-1-3/h3-8H,1-2H3,(H,11,12);2-3H
InChIKeyDGRJBACUZCEQRB-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.33
Rot. Bonds2

About CID 68891597

CID 68891597 (PubChem CID 68891597) has the molecular formula C10H15BNO3 and a molecular weight of 208.05 g/mol.

Molecular Properties

Compound NameCID 68891597
PubChem CID68891597
Molecular FormulaC10H15BNO3
Molecular Weight208.05 g/mol
Exact Mass208.11
IUPAC Name—
SMILESCC(C)NC(=O)c1ccccc1.O[B]O
InChIInChI=1S/C10H13NO.BH2O2/c1-8(2)11-10(12)9-6-4-3-5-7-9;2-1-3/h3-8H,1-2H3,(H,11,12);2-3H
InChIKeyDGRJBACUZCEQRB-UHFFFAOYSA-N
XLogP0.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
4-chloro-N-propan-2-ylbenzamide
CID 24045
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 68891597?
The IUPAC name of CID 68891597 (CID 68891597) is not available.
What is the SMILES notation for CID 68891597?
The canonical SMILES for CID 68891597 is CC(C)NC(=O)c1ccccc1.O[B]O.
What is the InChIKey of CID 68891597?
The InChIKey is DGRJBACUZCEQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.BH2O2/c1-8(2)11-10(12)9-6-4-3-5-7-9;2-1-3/h3-8H,1-2H3,(H,11,12);2-3H.
What are the key properties of CID 68891597?
CID 68891597 has a molecular weight of 208.05 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68891597 is sourced from PubChem (CID 68891597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).