CID 58664417

C10H13BBrN2O2 — CID 58664417

IUPAC—
SMILESC[B]ON(CC)C(=O)c1cncc(Br)c1C
InChIInChI=1S/C10H13BBrN2O2/c1-4-14(16-11-3)10(15)8-5-13-6-9(12)7(8)2/h5-6H,4H2,1-3H3
InChIKeyZYZYVIZQADYQPD-UHFFFAOYSA-N
MW283.94 g/mol
LogP2.21
Rot. Bonds4

About CID 58664417

CID 58664417 (PubChem CID 58664417) has the molecular formula C10H13BBrN2O2 and a molecular weight of 283.94 g/mol.

Molecular Properties

Compound NameCID 58664417
PubChem CID58664417
Molecular FormulaC10H13BBrN2O2
Molecular Weight283.94 g/mol
Exact Mass283.03
IUPAC Name—
SMILESC[B]ON(CC)C(=O)c1cncc(Br)c1C
InChIInChI=1S/C10H13BBrN2O2/c1-4-14(16-11-3)10(15)8-5-13-6-9(12)7(8)2/h5-6H,4H2,1-3H3
InChIKeyZYZYVIZQADYQPD-UHFFFAOYSA-N
XLogP2.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.94
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58664417?
The IUPAC name of CID 58664417 (CID 58664417) is not available.
What is the SMILES notation for CID 58664417?
The canonical SMILES for CID 58664417 is C[B]ON(CC)C(=O)c1cncc(Br)c1C.
What is the InChIKey of CID 58664417?
The InChIKey is ZYZYVIZQADYQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BBrN2O2/c1-4-14(16-11-3)10(15)8-5-13-6-9(12)7(8)2/h5-6H,4H2,1-3H3.
What are the key properties of CID 58664417?
CID 58664417 has a molecular weight of 283.94 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58664417 is sourced from PubChem (CID 58664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).