4-chloro-1-ethyl-3-nitroquinolin-2-one

C11H9ClN2O3 — CID 800048

IUPAC4-chloro-1-ethyl-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIInChI=1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3
InChIKeyFIUNXRLMZHVJPJ-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.58
Rot. Bonds2

About 4-chloro-1-ethyl-3-nitroquinolin-2-one

4-chloro-1-ethyl-3-nitroquinolin-2-one (PubChem CID 800048) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 4-chloro-1-ethyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-chloro-1-ethyl-3-nitroquinolin-2-one
PubChem CID800048
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name4-chloro-1-ethyl-3-nitroquinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21
InChIInChI=1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3
InChIKeyFIUNXRLMZHVJPJ-UHFFFAOYSA-N
XLogP2.58
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-3-nitroquinolin-2-one?
The IUPAC name of 4-chloro-1-ethyl-3-nitroquinolin-2-one (CID 800048) is 4-chloro-1-ethyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-chloro-1-ethyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-chloro-1-ethyl-3-nitroquinolin-2-one is CCn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21.
What is the InChIKey of 4-chloro-1-ethyl-3-nitroquinolin-2-one?
The InChIKey is FIUNXRLMZHVJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3.
What are the key properties of 4-chloro-1-ethyl-3-nitroquinolin-2-one?
4-chloro-1-ethyl-3-nitroquinolin-2-one has a molecular weight of 252.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-3-nitroquinolin-2-one is sourced from PubChem (CID 800048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).