6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde

C13H11BrClNO — CID 84645447

IUPAC6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde
SMILESCC(C)c1c(C=O)c(Cl)nc2ccc(Br)cc12
InChIInChI=1S/C13H11BrClNO/c1-7(2)12-9-5-8(14)3-4-11(9)16-13(15)10(12)6-17/h3-7H,1-2H3
InChIKeyXHKQDZCNGQVNQJ-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.59
Rot. Bonds2

About 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde

6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde (PubChem CID 84645447) has the molecular formula C13H11BrClNO and a molecular weight of 312.59 g/mol. Its IUPAC name is 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde
PubChem CID84645447
Molecular FormulaC13H11BrClNO
Molecular Weight312.59 g/mol
Exact Mass310.97
IUPAC Name6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde
SMILESCC(C)c1c(C=O)c(Cl)nc2ccc(Br)cc12
InChIInChI=1S/C13H11BrClNO/c1-7(2)12-9-5-8(14)3-4-11(9)16-13(15)10(12)6-17/h3-7H,1-2H3
InChIKeyXHKQDZCNGQVNQJ-UHFFFAOYSA-N
XLogP4.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloroquinoline-3-carbaldehyde
CID 166721796
6-bromo-2-chloro-4-methylquinoline;ethane
CID 153393887
6-bromo-2-chloro-N-propan-2-ylquinazolin-4-amine
CID 114692800
2,4-dichloroquinoline-3-carbaldehyde
CID 14920516
6-bromo-2-propan-2-ylquinolin-4-amine
CID 62196777
7-bromo-4-chloro-2-propan-2-ylquinazoline
CID 53404537
2,4-dichloro-6-nitro-3-propan-2-ylquinoline
CID 86067568
6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299661
8-bromo-4-chloro-3H-pyrazolo[5,4-c]quinoline
CID 66574972
(6-bromo-2-propan-2-ylquinazolin-4-yl)hydrazine
CID 106583906
6-bromo-4-chloroquinolin-2-amine
CID 154853425
4,6-dichloro-2-(4-propan-2-ylphenyl)pyrimidine-5-carbaldehyde
CID 112752525

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde?
The IUPAC name of 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde (CID 84645447) is 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde.
What is the SMILES notation for 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde?
The canonical SMILES for 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde is CC(C)c1c(C=O)c(Cl)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde?
The InChIKey is XHKQDZCNGQVNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO/c1-7(2)12-9-5-8(14)3-4-11(9)16-13(15)10(12)6-17/h3-7H,1-2H3.
What are the key properties of 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde?
6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde has a molecular weight of 312.59 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-4-propan-2-ylquinoline-3-carbaldehyde is sourced from PubChem (CID 84645447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).