CID 58530096

C12H18BN4O4 — CID 58530096

IUPAC—
SMILESO=C[B]N1CC[C@@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)C1
InChIInChI=1S/C12H18BN4O4/c18-7-13-15-4-3-8(5-15)14-11(19)10-2-1-9-6-16(10)12(20)17(9)21/h7-10,21H,1-6H2,(H,14,19)/t8-,9-,10+/m1/s1
InChIKeyKMMCXQZVFKEBEK-BBBLOLIVSA-N
MW293.11 g/mol
LogP-1.36
Rot. Bonds4

About CID 58530096

CID 58530096 (PubChem CID 58530096) has the molecular formula C12H18BN4O4 and a molecular weight of 293.11 g/mol.

Molecular Properties

Compound NameCID 58530096
PubChem CID58530096
Molecular FormulaC12H18BN4O4
Molecular Weight293.11 g/mol
Exact Mass293.14
IUPAC Name—
SMILESO=C[B]N1CC[C@@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)C1
InChIInChI=1S/C12H18BN4O4/c18-7-13-15-4-3-8(5-15)14-11(19)10-2-1-9-6-16(10)12(20)17(9)21/h7-10,21H,1-6H2,(H,14,19)/t8-,9-,10+/m1/s1
InChIKeyKMMCXQZVFKEBEK-BBBLOLIVSA-N
XLogP-1.36
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58530096?
The IUPAC name of CID 58530096 (CID 58530096) is not available.
What is the SMILES notation for CID 58530096?
The canonical SMILES for CID 58530096 is O=C[B]N1CC[C@@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)C1.
What is the InChIKey of CID 58530096?
The InChIKey is KMMCXQZVFKEBEK-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H18BN4O4/c18-7-13-15-4-3-8(5-15)14-11(19)10-2-1-9-6-16(10)12(20)17(9)21/h7-10,21H,1-6H2,(H,14,19)/t8-,9-,10+/m1/s1.
What are the key properties of CID 58530096?
CID 58530096 has a molecular weight of 293.11 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530096 is sourced from PubChem (CID 58530096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).