2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol

C13H14ClN3O4 — CID 89493332

IUPAC2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCOCCO
InChIInChI=1S/C13H14ClN3O4/c14-13-12(17(19)20)11(15-5-7-21-8-6-18)9-3-1-2-4-10(9)16-13/h1-4,18H,5-8H2,(H,15,16)
InChIKeyLAAQVDYGAHXLLV-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.22
Rot. Bonds7

About 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol

2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol (PubChem CID 89493332) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
PubChem CID89493332
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
SMILESO=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCOCCO
InChIInChI=1S/C13H14ClN3O4/c14-13-12(17(19)20)11(15-5-7-21-8-6-18)9-3-1-2-4-10(9)16-13/h1-4,18H,5-8H2,(H,15,16)
InChIKeyLAAQVDYGAHXLLV-UHFFFAOYSA-N
XLogP2.22
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485
2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
CID 139793784
tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
CID 177290893
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
CID 159729551
4-[2-(2-hydroxyethoxy)ethylamino]quinoline-2-carboxylic acid
CID 63377476
2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
CID 123208430
2-[2-(quinazolin-4-ylamino)ethoxy]ethanol
CID 7140376
1,3-dichloro-4-nitroisoquinoline
CID 163932905
2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
CID 90362352

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol (CID 89493332) is 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol is O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCOCCO.
What is the InChIKey of 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol?
The InChIKey is LAAQVDYGAHXLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c14-13-12(17(19)20)11(15-5-7-21-8-6-18)9-3-1-2-4-10(9)16-13/h1-4,18H,5-8H2,(H,15,16).
What are the key properties of 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol?
2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol has a molecular weight of 311.73 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 89493332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).