CID 58593515

C10H15BN2O3 — CID 58593515

IUPAC—
SMILES[B]C(=O)N[C@H](/C=C/C)C[C@@H]1OCCNC1=O
InChIInChI=1S/C10H15BN2O3/c1-2-3-7(13-10(11)15)6-8-9(14)12-4-5-16-8/h2-3,7-8H,4-6H2,1H3,(H,12,14)(H,13,15)/b3-2+/t7-,8+/m1/s1
InChIKeyDDRKPHVCWFFBFP-TZIBCRCASA-N
MW222.05 g/mol
LogP-0.29
Rot. Bonds4

About CID 58593515

CID 58593515 (PubChem CID 58593515) has the molecular formula C10H15BN2O3 and a molecular weight of 222.05 g/mol.

Molecular Properties

Compound NameCID 58593515
PubChem CID58593515
Molecular FormulaC10H15BN2O3
Molecular Weight222.05 g/mol
Exact Mass222.12
IUPAC Name—
SMILES[B]C(=O)N[C@H](/C=C/C)C[C@@H]1OCCNC1=O
InChIInChI=1S/C10H15BN2O3/c1-2-3-7(13-10(11)15)6-8-9(14)12-4-5-16-8/h2-3,7-8H,4-6H2,1H3,(H,12,14)(H,13,15)/b3-2+/t7-,8+/m1/s1
InChIKeyDDRKPHVCWFFBFP-TZIBCRCASA-N
XLogP-0.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58593515?
The IUPAC name of CID 58593515 (CID 58593515) is not available.
What is the SMILES notation for CID 58593515?
The canonical SMILES for CID 58593515 is [B]C(=O)N[C@H](/C=C/C)C[C@@H]1OCCNC1=O.
What is the InChIKey of CID 58593515?
The InChIKey is DDRKPHVCWFFBFP-TZIBCRCASA-N. The full InChI is InChI=1S/C10H15BN2O3/c1-2-3-7(13-10(11)15)6-8-9(14)12-4-5-16-8/h2-3,7-8H,4-6H2,1H3,(H,12,14)(H,13,15)/b3-2+/t7-,8+/m1/s1.
What are the key properties of CID 58593515?
CID 58593515 has a molecular weight of 222.05 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58593515 is sourced from PubChem (CID 58593515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).