1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one

C18H20N2O5 — CID 23301281

IUPAC1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(C)c1=O
InChIInChI=1S/C18H20N2O5/c1-5-9-24-17-16(25-10-8-12(2)3)14-7-6-13(20(22)23)11-15(14)19(4)18(17)21/h5-8,11H,1,9-10H2,2-4H3
InChIKeyKDWZSOQYNHUEEZ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.36
Rot. Bonds7

About 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one

1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one (PubChem CID 23301281) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one
PubChem CID23301281
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(C)c1=O
InChIInChI=1S/C18H20N2O5/c1-5-9-24-17-16(25-10-8-12(2)3)14-7-6-13(20(22)23)11-15(14)19(4)18(17)21/h5-8,11H,1,9-10H2,2-4H3
InChIKeyKDWZSOQYNHUEEZ-UHFFFAOYSA-N
XLogP3.36
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

7-(dimethylamino)-4-methoxy-1-methylquinolin-2(1H)-one
CID 660402
N-cyclohexyl-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-methylacetamide
CID 3239727
2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N,N-dipropylacetamide
CID 5309223
N-benzyl-N-ethyl-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
CID 9551324
N-benzyl-N-methyl-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]acetamide
CID 9551325
4-(2-azepan-1-yl-2-oxoethoxy)-1-ethylquinolin-2(1H)-one
CID 3242133
N-methyl-2-(1-methyl-2-oxoquinolin-4-yl)oxy-N-(3-methylphenyl)acetamide
CID 5307556
4-[2-(2-Ethylpiperidin-1-yl)-2-oxoethoxy]-1-methylquinolin-2-one
CID 5308625
1-Ethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)quinolin-2-one
CID 5309821
1-Methyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)quinolin-2-one
CID 6622280
2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-(2-methylphenyl)-N-propylacetamide
CID 6622453
1-Ethyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethoxy]quinolin-2-one
CID 6622489

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one?
The IUPAC name of 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one (CID 23301281) is 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one.
What is the SMILES notation for 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one?
The canonical SMILES for 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one is C=CCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(C)c1=O.
What is the InChIKey of 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one?
The InChIKey is KDWZSOQYNHUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-5-9-24-17-16(25-10-8-12(2)3)14-7-6-13(20(22)23)11-15(14)19(4)18(17)21/h5-8,11H,1,9-10H2,2-4H3.
What are the key properties of 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one?
1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one has a molecular weight of 344.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one is sourced from PubChem (CID 23301281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).