CID 90747113

C14H17BBrN2O+ — CID 90747113

IUPAC—
SMILES[B][N+]12CC3CC(C1)C(Oc1ccc(Br)nc1)C(C3)C2
InChIInChI=1S/C14H17BBrN2O/c15-18-6-9-3-10(7-18)14(11(4-9)8-18)19-12-1-2-13(16)17-5-12/h1-2,5,9-11,14H,3-4,6-8H2/q+1
InChIKeyOKTQZJOAONLSTL-UHFFFAOYSA-N
MW320.02 g/mol
LogP2.16
Rot. Bonds2

About CID 90747113

CID 90747113 (PubChem CID 90747113) has the molecular formula C14H17BBrN2O+ and a molecular weight of 320.02 g/mol.

Molecular Properties

Compound NameCID 90747113
PubChem CID90747113
Molecular FormulaC14H17BBrN2O+
Molecular Weight320.02 g/mol
Exact Mass319.06
IUPAC Name—
SMILES[B][N+]12CC3CC(C1)C(Oc1ccc(Br)nc1)C(C3)C2
InChIInChI=1S/C14H17BBrN2O/c15-18-6-9-3-10(7-18)14(11(4-9)8-18)19-12-1-2-13(16)17-5-12/h1-2,5,9-11,14H,3-4,6-8H2/q+1
InChIKeyOKTQZJOAONLSTL-UHFFFAOYSA-N
XLogP2.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.02
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 24988248
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2-bromo-5-(3,3-dimethylbutoxy)pyridine
CID 102670859
5-(azetidin-2-ylmethoxy)-2-bromopyridine
CID 22451668
2-[(6-bromo-3-pyridinyl)oxy]ethanol
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2-bromo-5-(3-chloropropoxy)pyridine
CID 137352816
2-bromo-5-(4-chlorophenoxy)pyridine
CID 102468097
2-bromo-5-butoxypyridine
CID 87199523

Frequently Asked Questions

What is the IUPAC name of CID 90747113?
The IUPAC name of CID 90747113 (CID 90747113) is not available.
What is the SMILES notation for CID 90747113?
The canonical SMILES for CID 90747113 is [B][N+]12CC3CC(C1)C(Oc1ccc(Br)nc1)C(C3)C2.
What is the InChIKey of CID 90747113?
The InChIKey is OKTQZJOAONLSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BBrN2O/c15-18-6-9-3-10(7-18)14(11(4-9)8-18)19-12-1-2-13(16)17-5-12/h1-2,5,9-11,14H,3-4,6-8H2/q+1.
What are the key properties of CID 90747113?
CID 90747113 has a molecular weight of 320.02 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90747113 is sourced from PubChem (CID 90747113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).