(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone

C15H18N2O3 — CID 171662754

IUPAC(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
SMILESC=Cc1cc(C(=O)N2CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3/c1-3-12-8-13(10-14(9-12)17(19)20)15(18)16-6-4-11(2)5-7-16/h3,8-11H,1,4-7H2,2H3
InChIKeyCHDCZPAHDSIUPJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.11
Rot. Bonds3

About (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone

(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 171662754) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
PubChem CID171662754
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
SMILESC=Cc1cc(C(=O)N2CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3/c1-3-12-8-13(10-14(9-12)17(19)20)15(18)16-6-4-11(2)5-7-16/h3,8-11H,1,4-7H2,2H3
InChIKeyCHDCZPAHDSIUPJ-UHFFFAOYSA-N
XLogP3.11
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 171662748
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
3-(3-methylpyrrolidine-1-carbonyl)-5-nitrobenzenesulfonamide
CID 65388778
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 171509892
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
(3-hydroxypyrrolidin-1-yl)-(3-methyl-5-nitrophenyl)methanone
CID 113396275
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone (CID 171662754) is (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone is C=Cc1cc(C(=O)N2CCC(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is CHDCZPAHDSIUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-12-8-13(10-14(9-12)17(19)20)15(18)16-6-4-11(2)5-7-16/h3,8-11H,1,4-7H2,2H3.
What are the key properties of (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone?
(3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 274.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-5-nitrophenyl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 171662754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).