5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol

C15H19N3O4 — CID 159792761

IUPAC5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol
SMILESO=[N+]([O-])c1ccc([O-])c2ncccc12.OCC[NH+]1CCCC1
InChIInChI=1S/C9H6N2O3.C6H13NO/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;8-6-5-7-3-1-2-4-7/h1-5,12H;8H,1-6H2
InChIKeyNITVYMOADYSPKT-UHFFFAOYSA-N
MW305.33 g/mol
LogP-0.13
Rot. Bonds3

About 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol

5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol (PubChem CID 159792761) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol.

Molecular Properties

Compound Name5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol
PubChem CID159792761
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol
SMILESO=[N+]([O-])c1ccc([O-])c2ncccc12.OCC[NH+]1CCCC1
InChIInChI=1S/C9H6N2O3.C6H13NO/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;8-6-5-7-3-1-2-4-7/h1-5,12H;8H,1-6H2
InChIKeyNITVYMOADYSPKT-UHFFFAOYSA-N
XLogP-0.13
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-nitro-5-(pyrrolidin-1-ium-1-ylmethyl)quinolin-8-ol
CID 4142078
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
1-(5-nitroquinolin-8-yl)-3-sulfanylpropane-1,2-diol
CID 170820854
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452
2-[1-(5-nitroquinolin-8-yl)piperidin-3-yl]oxyethanol
CID 133315227

Frequently Asked Questions

What is the IUPAC name of 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol?
The IUPAC name of 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol (CID 159792761) is 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol.
What is the SMILES notation for 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol?
The canonical SMILES for 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol is O=[N+]([O-])c1ccc([O-])c2ncccc12.OCC[NH+]1CCCC1.
What is the InChIKey of 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol?
The InChIKey is NITVYMOADYSPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3.C6H13NO/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;8-6-5-7-3-1-2-4-7/h1-5,12H;8H,1-6H2.
What are the key properties of 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol?
5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol has a molecular weight of 305.33 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroquinolin-8-olate;2-pyrrolidin-1-ium-1-ylethanol is sourced from PubChem (CID 159792761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).