2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde

C14H13Cl2NO — CID 82449470

IUPAC2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde
SMILESCC(C)(C)c1cc(C=O)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C14H13Cl2NO/c1-14(2,3)12-4-8(7-18)13-10(16)5-9(15)6-11(13)17-12/h4-7H,1-3H3
InChIKeyWXQQHEQGBFDHAQ-UHFFFAOYSA-N
MW282.17 g/mol
LogP4.65
Rot. Bonds1

About 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde

2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde (PubChem CID 82449470) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde
PubChem CID82449470
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde
SMILESCC(C)(C)c1cc(C=O)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C14H13Cl2NO/c1-14(2,3)12-4-8(7-18)13-10(16)5-9(15)6-11(13)17-12/h4-7H,1-3H3
InChIKeyWXQQHEQGBFDHAQ-UHFFFAOYSA-N
XLogP4.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-dichloro-2-methylquinoline-4-carbaldehyde
CID 82449422
1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone
CID 82449477
2-chloro-6-(2,4,6-trichlorophenyl)pyridine-3-carbaldehyde
CID 119015935
(2-tert-butyl-5-chloro-7-fluoroquinolin-4-yl)hydrazine
CID 107370624
6-chloro-2-methylquinoline-8-carbaldehyde
CID 82573777
5-chloro-2-methyl-1,3-benzothiazole-7-carbaldehyde
CID 83885669
2-tert-butyl-6,8-dichloroquinolin-4-amine
CID 55194614
2-fluoro-6-(2,4,6-trichlorophenyl)pyridine-3-carbaldehyde
CID 133090273
2-bromo-5,7-dichloro-4-methylquinoline
CID 82581017
5-tert-butyl-2-chlorobenzaldehyde
CID 50997855
5-chloro-2,8-dimethylquinoline-4-carbaldehyde
CID 82573852
3,5-dichloro-2-(ethylamino)benzaldehyde
CID 118878756

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde?
The IUPAC name of 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde (CID 82449470) is 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde?
The canonical SMILES for 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde is CC(C)(C)c1cc(C=O)c2c(Cl)cc(Cl)cc2n1.
What is the InChIKey of 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde?
The InChIKey is WXQQHEQGBFDHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c1-14(2,3)12-4-8(7-18)13-10(16)5-9(15)6-11(13)17-12/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde?
2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde has a molecular weight of 282.17 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,7-dichloroquinoline-4-carbaldehyde is sourced from PubChem (CID 82449470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).