1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one

C13H12N2O4 — CID 55163543

IUPAC1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
SMILESCOCC(=O)Cc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-19-8-10(16)7-9-4-5-12-11(3-2-6-14-12)13(9)15(17)18/h2-6H,7-8H2,1H3
InChIKeyBFIMEDRMHYEEMV-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.90
Rot. Bonds5

About 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one

1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one (PubChem CID 55163543) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
PubChem CID55163543
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
SMILESCOCC(=O)Cc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-19-8-10(16)7-9-4-5-12-11(3-2-6-14-12)13(9)15(17)18/h2-6H,7-8H2,1H3
InChIKeyBFIMEDRMHYEEMV-UHFFFAOYSA-N
XLogP1.90
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
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

ethyl 2-(5-nitroquinolin-6-yl)acetate
CID 53419418
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
N-ethyl-1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-amine
CID 63197163
5-nitroquinolin-6-ol
CID 3997706
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
5,6-dinitroquinoline
CID 119087514
6-iodo-5-nitroquinoline
CID 119093453
2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 43809826
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
3-[(5-nitroquinolin-6-yl)oxymethyl]pentan-3-amine
CID 64571925
ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
CID 61499171

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one?
The IUPAC name of 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one (CID 55163543) is 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one is COCC(=O)Cc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one?
The InChIKey is BFIMEDRMHYEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-8-10(16)7-9-4-5-12-11(3-2-6-14-12)13(9)15(17)18/h2-6H,7-8H2,1H3.
What are the key properties of 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one?
1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one has a molecular weight of 260.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one is sourced from PubChem (CID 55163543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).