1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone

C16H18N2O4 — CID 3008497

IUPAC1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone
SMILESCCCOc1c(C(C)=O)cc([N+](=O)[O-])c2nccc(CC)c12
InChIInChI=1S/C16H18N2O4/c1-4-8-22-16-12(10(3)19)9-13(18(20)21)15-14(16)11(5-2)6-7-17-15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLYEIAMNDKHWRFO-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.70
Rot. Bonds6

About 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone

1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone (PubChem CID 3008497) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone
PubChem CID3008497
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone
SMILESCCCOc1c(C(C)=O)cc([N+](=O)[O-])c2nccc(CC)c12
InChIInChI=1S/C16H18N2O4/c1-4-8-22-16-12(10(3)19)9-13(18(20)21)15-14(16)11(5-2)6-7-17-15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyLYEIAMNDKHWRFO-UHFFFAOYSA-N
XLogP3.70
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.70
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

1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
ethyl 6-methoxy-8-nitroquinoline-4-carboxylate
CID 623967
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
4,16-dinitro-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(propan-2-one)
CID 139091677
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
3-nitro-4-propoxybenzoyl chloride
CID 95732806
1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone?
The IUPAC name of 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone (CID 3008497) is 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone?
The canonical SMILES for 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone is CCCOc1c(C(C)=O)cc([N+](=O)[O-])c2nccc(CC)c12.
What is the InChIKey of 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone?
The InChIKey is LYEIAMNDKHWRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-8-22-16-12(10(3)19)9-13(18(20)21)15-14(16)11(5-2)6-7-17-15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone?
1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone has a molecular weight of 302.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone is sourced from PubChem (CID 3008497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).