CID 70863650

C9H13BN3O4 — CID 70863650

IUPAC—
SMILESCO[B]NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H13BN3O4/c1-17-10-12-11-7(14)3-2-6-13-8(15)4-5-9(13)16/h4-5,12H,2-3,6H2,1H3,(H,11,14)
InChIKeyGMNFFOCDZSONNL-UHFFFAOYSA-N
MW238.03 g/mol
LogP-1.51
Rot. Bonds7

About CID 70863650

CID 70863650 (PubChem CID 70863650) has the molecular formula C9H13BN3O4 and a molecular weight of 238.03 g/mol.

Molecular Properties

Compound NameCID 70863650
PubChem CID70863650
Molecular FormulaC9H13BN3O4
Molecular Weight238.03 g/mol
Exact Mass238.10
IUPAC Name—
SMILESCO[B]NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H13BN3O4/c1-17-10-12-11-7(14)3-2-6-13-8(15)4-5-9(13)16/h4-5,12H,2-3,6H2,1H3,(H,11,14)
InChIKeyGMNFFOCDZSONNL-UHFFFAOYSA-N
XLogP-1.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.03
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70863650?
The IUPAC name of CID 70863650 (CID 70863650) is not available.
What is the SMILES notation for CID 70863650?
The canonical SMILES for CID 70863650 is CO[B]NNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of CID 70863650?
The InChIKey is GMNFFOCDZSONNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN3O4/c1-17-10-12-11-7(14)3-2-6-13-8(15)4-5-9(13)16/h4-5,12H,2-3,6H2,1H3,(H,11,14).
What are the key properties of CID 70863650?
CID 70863650 has a molecular weight of 238.03 g/mol, XLogP of -1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70863650 is sourced from PubChem (CID 70863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).