3-[(8-nitroquinolin-5-yl)amino]propan-1-ol

C12H13N3O3 — CID 43386308

IUPAC3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCO)c2cccnc12
InChIInChI=1S/C12H13N3O3/c16-8-2-7-13-10-4-5-11(15(17)18)12-9(10)3-1-6-14-12/h1,3-6,13,16H,2,7-8H2
InChIKeyWDWBHBZPZLUFRQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.94
Rot. Bonds5

About 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol

3-[(8-nitroquinolin-5-yl)amino]propan-1-ol (PubChem CID 43386308) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
PubChem CID43386308
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCCCO)c2cccnc12
InChIInChI=1S/C12H13N3O3/c16-8-2-7-13-10-4-5-11(15(17)18)12-9(10)3-1-6-14-12/h1,3-6,13,16H,2,7-8H2
InChIKeyWDWBHBZPZLUFRQ-UHFFFAOYSA-N
XLogP1.94
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
2-hydroxy-3-[(8-nitroquinolin-5-yl)amino]propanamide
CID 106170758
N-cyclopropyl-N'-(8-nitroquinolin-5-yl)ethane-1,2-diamine
CID 62664848
1-[2-[(8-nitroquinolin-5-yl)amino]ethylamino]propan-2-ol
CID 104594236
3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106307225
N-[2-(furan-2-yl)ethyl]-8-nitroquinolin-5-amine
CID 60661662
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120

Frequently Asked Questions

What is the IUPAC name of 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol?
The IUPAC name of 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol (CID 43386308) is 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol is O=[N+]([O-])c1ccc(NCCCO)c2cccnc12.
What is the InChIKey of 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol?
The InChIKey is WDWBHBZPZLUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-8-2-7-13-10-4-5-11(15(17)18)12-9(10)3-1-6-14-12/h1,3-6,13,16H,2,7-8H2.
What are the key properties of 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol?
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol has a molecular weight of 247.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-nitroquinolin-5-yl)amino]propan-1-ol is sourced from PubChem (CID 43386308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).