4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol

C13H13BrClN3O3 — CID 155128318

IUPAC4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol
SMILESO=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1NCCCCO
InChIInChI=1S/C13H13BrClN3O3/c14-8-3-4-10-9(7-8)11(16-5-1-2-6-19)12(18(20)21)13(15)17-10/h3-4,7,19H,1-2,5-6H2,(H,16,17)
InChIKeyHTJAKXVBAVPBAH-UHFFFAOYSA-N
MW374.62 g/mol
LogP3.74
Rot. Bonds6

About 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol

4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol (PubChem CID 155128318) has the molecular formula C13H13BrClN3O3 and a molecular weight of 374.62 g/mol. Its IUPAC name is 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol
PubChem CID155128318
Molecular FormulaC13H13BrClN3O3
Molecular Weight374.62 g/mol
Exact Mass372.98
IUPAC Name4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol
SMILESO=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1NCCCCO
InChIInChI=1S/C13H13BrClN3O3/c14-8-3-4-10-9(7-8)11(16-5-1-2-6-19)12(18(20)21)13(15)17-10/h3-4,7,19H,1-2,5-6H2,(H,16,17)
InChIKeyHTJAKXVBAVPBAH-UHFFFAOYSA-N
XLogP3.74
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol?
The IUPAC name of 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol (CID 155128318) is 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol?
The canonical SMILES for 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol is O=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1NCCCCO.
What is the InChIKey of 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol?
The InChIKey is HTJAKXVBAVPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O3/c14-8-3-4-10-9(7-8)11(16-5-1-2-6-19)12(18(20)21)13(15)17-10/h3-4,7,19H,1-2,5-6H2,(H,16,17).
What are the key properties of 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol?
4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol has a molecular weight of 374.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-chloro-3-nitroquinolin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 155128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).