1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide

C14H17N3O4 — CID 104613470

IUPAC1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
SMILESCC(=O)c1cc(N2CCCC(C(N)=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-9(18)12-7-11(4-5-13(12)17(20)21)16-6-2-3-10(8-16)14(15)19/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,19)
InChIKeyHVXKFMDFMMFDLV-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.50
Rot. Bonds4

About 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide

1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide (PubChem CID 104613470) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
PubChem CID104613470
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
SMILESCC(=O)c1cc(N2CCCC(C(N)=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-9(18)12-7-11(4-5-13(12)17(20)21)16-6-2-3-10(8-16)14(15)19/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,19)
InChIKeyHVXKFMDFMMFDLV-UHFFFAOYSA-N
XLogP1.50
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 124880311
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide (CID 104613470) is 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide is CC(=O)c1cc(N2CCCC(C(N)=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is HVXKFMDFMMFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(18)12-7-11(4-5-13(12)17(20)21)16-6-2-3-10(8-16)14(15)19/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,19).
What are the key properties of 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide?
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 104613470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).