1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone

C17H11ClN2O3 — CID 4014836

IUPAC1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
SMILESCC(=O)c1c(Cl)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C17H11ClN2O3/c1-10(21)15-16(11-5-3-2-4-6-11)13-9-12(20(22)23)7-8-14(13)19-17(15)18/h2-9H,1H3
InChIKeyQWJNKUSNRFOERW-UHFFFAOYSA-N
MW326.74 g/mol
LogP4.67
Rot. Bonds3

About 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone

1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone (PubChem CID 4014836) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
PubChem CID4014836
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
SMILESCC(=O)c1c(Cl)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C17H11ClN2O3/c1-10(21)15-16(11-5-3-2-4-6-11)13-9-12(20(22)23)7-8-14(13)19-17(15)18/h2-9H,1H3
InChIKeyQWJNKUSNRFOERW-UHFFFAOYSA-N
XLogP4.67
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone
CID 155539117
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
6-nitro-4-phenyl-3-pyridin-1-ium-1-ylquinolin-2-olate
CID 12758288
2,4-dichloro-6-nitro-3-propan-2-ylquinoline
CID 86067568
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2,4-dichloro-6-nitroquinazoline
CID 12703366
3-(2-chloroethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
CID 8967144
3-(chloromethyl)-2-(4-fluorophenyl)-6-nitro-4-phenylquinoline
CID 8967158
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone?
The IUPAC name of 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone (CID 4014836) is 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone?
The canonical SMILES for 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone is CC(=O)c1c(Cl)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone?
The InChIKey is QWJNKUSNRFOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c1-10(21)15-16(11-5-3-2-4-6-11)13-9-12(20(22)23)7-8-14(13)19-17(15)18/h2-9H,1H3.
What are the key properties of 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone?
1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone has a molecular weight of 326.74 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone is sourced from PubChem (CID 4014836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).