CID 163829779

C4H7BIN2O- — CID 163829779

IUPAC—
SMILES[B][I-]N1CCNC(=O)C1
InChIInChI=1S/C4H7BIN2O/c5-6-8-2-1-7-4(9)3-8/h1-3H2,(H,7,9)/q-1
InChIKeyQFBHSZCQLLZMRB-UHFFFAOYSA-N
MW236.83 g/mol
LogP-4.49
Rot. Bonds1

About CID 163829779

CID 163829779 (PubChem CID 163829779) has the molecular formula C4H7BIN2O- and a molecular weight of 236.83 g/mol.

Molecular Properties

Compound NameCID 163829779
PubChem CID163829779
Molecular FormulaC4H7BIN2O-
Molecular Weight236.83 g/mol
Exact Mass236.97
IUPAC Name—
SMILES[B][I-]N1CCNC(=O)C1
InChIInChI=1S/C4H7BIN2O/c5-6-8-2-1-7-4(9)3-8/h1-3H2,(H,7,9)/q-1
InChIKeyQFBHSZCQLLZMRB-UHFFFAOYSA-N
XLogP-4.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.83
LogP ≤ 5-4.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163829779?
The IUPAC name of CID 163829779 (CID 163829779) is not available.
What is the SMILES notation for CID 163829779?
The canonical SMILES for CID 163829779 is [B][I-]N1CCNC(=O)C1.
What is the InChIKey of CID 163829779?
The InChIKey is QFBHSZCQLLZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BIN2O/c5-6-8-2-1-7-4(9)3-8/h1-3H2,(H,7,9)/q-1.
What are the key properties of CID 163829779?
CID 163829779 has a molecular weight of 236.83 g/mol, XLogP of -4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163829779 is sourced from PubChem (CID 163829779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).