6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline

C18H17BrN2 — CID 175795450

IUPAC6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline
SMILESBrC1C=CC=CN1Cc1ccc2ncc(C3CC3)cc2c1
InChIInChI=1S/C18H17BrN2/c19-18-3-1-2-8-21(18)12-13-4-7-17-15(9-13)10-16(11-20-17)14-5-6-14/h1-4,7-11,14,18H,5-6,12H2
InChIKeyLLGZWYSMCZFMDW-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.72
Rot. Bonds3

About 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline

6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline (PubChem CID 175795450) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline.

Molecular Properties

Compound Name6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline
PubChem CID175795450
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline
SMILESBrC1C=CC=CN1Cc1ccc2ncc(C3CC3)cc2c1
InChIInChI=1S/C18H17BrN2/c19-18-3-1-2-8-21(18)12-13-4-7-17-15(9-13)10-16(11-20-17)14-5-6-14/h1-4,7-11,14,18H,5-6,12H2
InChIKeyLLGZWYSMCZFMDW-UHFFFAOYSA-N
XLogP4.72
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline?
The IUPAC name of 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline (CID 175795450) is 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline.
What is the SMILES notation for 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline?
The canonical SMILES for 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline is BrC1C=CC=CN1Cc1ccc2ncc(C3CC3)cc2c1.
What is the InChIKey of 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline?
The InChIKey is LLGZWYSMCZFMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c19-18-3-1-2-8-21(18)12-13-4-7-17-15(9-13)10-16(11-20-17)14-5-6-14/h1-4,7-11,14,18H,5-6,12H2.
What are the key properties of 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline?
6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline has a molecular weight of 341.25 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-2H-pyridin-1-yl)methyl]-3-cyclopropylquinoline is sourced from PubChem (CID 175795450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).