CID 89186217

C12H14BBrN2O — CID 89186217

IUPAC—
SMILES[B]N1CCCC(C(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C12H14BBrN2O/c13-16-7-3-4-9(8-16)12(17)15-11-6-2-1-5-10(11)14/h1-2,5-6,9H,3-4,7-8H2,(H,15,17)
InChIKeyKQMOKUXHRFEMOB-UHFFFAOYSA-N
MW292.97 g/mol
LogP2.18
Rot. Bonds2

About CID 89186217

CID 89186217 (PubChem CID 89186217) has the molecular formula C12H14BBrN2O and a molecular weight of 292.97 g/mol.

Molecular Properties

Compound NameCID 89186217
PubChem CID89186217
Molecular FormulaC12H14BBrN2O
Molecular Weight292.97 g/mol
Exact Mass292.04
IUPAC Name—
SMILES[B]N1CCCC(C(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C12H14BBrN2O/c13-16-7-3-4-9(8-16)12(17)15-11-6-2-1-5-10(11)14/h1-2,5-6,9H,3-4,7-8H2,(H,15,17)
InChIKeyKQMOKUXHRFEMOB-UHFFFAOYSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.97
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)cyclopentanecarboxamide
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CID 94010502
1-N-(2-bromophenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144612
N-(2-bromophenyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920134
N-(2-bromophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 2192347
(3S)-N-(2-bromophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443854
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602
1-[(2S)-2-aminopropanoyl]-N-(2-bromophenyl)piperidine-4-carboxamide;hydrochloride
CID 119314721
(3R)-N-(2-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2238304
N-(2-bromophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79260937
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694

Frequently Asked Questions

What is the IUPAC name of CID 89186217?
The IUPAC name of CID 89186217 (CID 89186217) is not available.
What is the SMILES notation for CID 89186217?
The canonical SMILES for CID 89186217 is [B]N1CCCC(C(=O)Nc2ccccc2Br)C1.
What is the InChIKey of CID 89186217?
The InChIKey is KQMOKUXHRFEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BBrN2O/c13-16-7-3-4-9(8-16)12(17)15-11-6-2-1-5-10(11)14/h1-2,5-6,9H,3-4,7-8H2,(H,15,17).
What are the key properties of CID 89186217?
CID 89186217 has a molecular weight of 292.97 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89186217 is sourced from PubChem (CID 89186217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).