4-(4-formylpiperidin-1-yl)-3-nitrobenzamide

C13H15N3O4 — CID 62664330

IUPAC4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCC(C=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-13(18)10-1-2-11(12(7-10)16(19)20)15-5-3-9(8-17)4-6-15/h1-2,7-9H,3-6H2,(H2,14,18)
InChIKeyKMMQJMOMPBXQHJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.11
Rot. Bonds4

About 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide

4-(4-formylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 62664330) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID62664330
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCC(C=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c14-13(18)10-1-2-11(12(7-10)16(19)20)15-5-3-9(8-17)4-6-15/h1-2,7-9H,3-6H2,(H2,14,18)
InChIKeyKMMQJMOMPBXQHJ-UHFFFAOYSA-N
XLogP1.11
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide (CID 62664330) is 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide is NC(=O)c1ccc(N2CCC(C=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is KMMQJMOMPBXQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-13(18)10-1-2-11(12(7-10)16(19)20)15-5-3-9(8-17)4-6-15/h1-2,7-9H,3-6H2,(H2,14,18).
What are the key properties of 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide?
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 277.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 62664330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).