1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C15H18N2O4 — CID 118464905

IUPAC1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(c2ccc([N+](=O)[O-])c(OC)c2)CC1
InChIInChI=1S/C15H18N2O4/c1-3-15(18)16-8-6-11(7-9-16)12-4-5-13(17(19)20)14(10-12)21-2/h4-6,10H,3,7-9H2,1-2H3
InChIKeyIGVLGJCAVYFJSV-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 118464905) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID118464905
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(c2ccc([N+](=O)[O-])c(OC)c2)CC1
InChIInChI=1S/C15H18N2O4/c1-3-15(18)16-8-6-11(7-9-16)12-4-5-13(17(19)20)14(10-12)21-2/h4-6,10H,3,7-9H2,1-2H3
InChIKeyIGVLGJCAVYFJSV-UHFFFAOYSA-N
XLogP2.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.63
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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Related Compounds

1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;propanoyl chloride
CID 159915690
1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142929013
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
1-[4-(4-bromo-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
CID 140810870
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
N-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-nitrophenyl]acetamide
CID 141498158
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
2-(2-chloro-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8587566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 118464905) is 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CCC(=O)N1CC=C(c2ccc([N+](=O)[O-])c(OC)c2)CC1.
What is the InChIKey of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is IGVLGJCAVYFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-15(18)16-8-6-11(7-9-16)12-4-5-13(17(19)20)14(10-12)21-2/h4-6,10H,3,7-9H2,1-2H3.
What are the key properties of 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 290.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 118464905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).