2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde

C17H12BrNO — CID 170985763

IUPAC2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1-c1ccc(CBr)cc1
InChIInChI=1S/C17H12BrNO/c18-10-12-5-7-13(8-6-12)17-15(11-20)9-14-3-1-2-4-16(14)19-17/h1-9,11H,10H2
InChIKeyJXLXHFBDPRKGHF-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.61
Rot. Bonds3

About 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde

2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde (PubChem CID 170985763) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde
PubChem CID170985763
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2nc1-c1ccc(CBr)cc1
InChIInChI=1S/C17H12BrNO/c18-10-12-5-7-13(8-6-12)17-15(11-20)9-14-3-1-2-4-16(14)19-17/h1-9,11H,10H2
InChIKeyJXLXHFBDPRKGHF-UHFFFAOYSA-N
XLogP4.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroquinoline-3-carbaldehyde
CID 15357643
7-(bromomethyl)naphthalene-1-carbaldehyde
CID 118815566
3-Formyl-2-(1h)quinolineselenone
CID 15691749
6-methoxy-2-phenylquinoline-3-carbaldehyde
CID 833679
8-chloro-2-phenylquinoline-3-carbaldehyde
CID 86701166
6-[4-(bromomethyl)phenyl]quinoline-2,8-dicarbaldehyde
CID 59903333
9-[4-(bromomethyl)phenyl]acridine
CID 10712694
2-chloro-4-quinolin-2-ylbenzaldehyde
CID 116645016
2-phenylsulfanylquinoline-3-carbaldehyde
CID 55238193
2-(bromomethyl)-4-phenylbenzaldehyde
CID 89003019
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
3-[4-(bromomethyl)phenoxy]quinoline
CID 107387563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde?
The IUPAC name of 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde (CID 170985763) is 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde is O=Cc1cc2ccccc2nc1-c1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde?
The InChIKey is JXLXHFBDPRKGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-10-12-5-7-13(8-6-12)17-15(11-20)9-14-3-1-2-4-16(14)19-17/h1-9,11H,10H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde?
2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde has a molecular weight of 326.19 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]quinoline-3-carbaldehyde is sourced from PubChem (CID 170985763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).