CID 58530019

C13H20BN4O4 — CID 58530019

IUPAC—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1
InChIInChI=1S/C13H20BN4O4/c19-8-14-16-5-3-9(4-6-16)15-12(20)11-2-1-10-7-17(11)13(21)18(10)22/h8-11,22H,1-7H2,(H,15,20)/t10-,11+/m1/s1
InChIKeySXHCQMPAYIIHRN-MNOVXSKESA-N
MW307.14 g/mol
LogP-0.97
Rot. Bonds4

About CID 58530019

CID 58530019 (PubChem CID 58530019) has the molecular formula C13H20BN4O4 and a molecular weight of 307.14 g/mol.

Molecular Properties

Compound NameCID 58530019
PubChem CID58530019
Molecular FormulaC13H20BN4O4
Molecular Weight307.14 g/mol
Exact Mass307.16
IUPAC Name—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1
InChIInChI=1S/C13H20BN4O4/c19-8-14-16-5-3-9(4-6-16)15-12(20)11-2-1-10-7-17(11)13(21)18(10)22/h8-11,22H,1-7H2,(H,15,20)/t10-,11+/m1/s1
InChIKeySXHCQMPAYIIHRN-MNOVXSKESA-N
XLogP-0.97
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 5-0.97
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 58530019?
The IUPAC name of CID 58530019 (CID 58530019) is not available.
What is the SMILES notation for CID 58530019?
The canonical SMILES for CID 58530019 is O=C[B]N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CC1.
What is the InChIKey of CID 58530019?
The InChIKey is SXHCQMPAYIIHRN-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20BN4O4/c19-8-14-16-5-3-9(4-6-16)15-12(20)11-2-1-10-7-17(11)13(21)18(10)22/h8-11,22H,1-7H2,(H,15,20)/t10-,11+/m1/s1.
What are the key properties of CID 58530019?
CID 58530019 has a molecular weight of 307.14 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530019 is sourced from PubChem (CID 58530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).