4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide

C13H17N3O4 — CID 60631710

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCCCC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c14-13(18)9-4-5-11(12(7-9)16(19)20)15-6-2-1-3-10(15)8-17/h4-5,7,10,17H,1-3,6,8H2,(H2,14,18)
InChIKeyWMFYJBOWVMBQJI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.04
Rot. Bonds4

About 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide

4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide (PubChem CID 60631710) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
PubChem CID60631710
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCCCC2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c14-13(18)9-4-5-11(12(7-9)16(19)20)15-6-2-1-3-10(15)8-17/h4-5,7,10,17H,1-3,6,8H2,(H2,14,18)
InChIKeyWMFYJBOWVMBQJI-UHFFFAOYSA-N
XLogP1.04
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
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

4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
4-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-nitrobenzamide
CID 124856062
1-[4-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133377343
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide (CID 60631710) is 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide is NC(=O)c1ccc(N2CCCCC2CO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide?
The InChIKey is WMFYJBOWVMBQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-13(18)9-4-5-11(12(7-9)16(19)20)15-6-2-1-3-10(15)8-17/h4-5,7,10,17H,1-3,6,8H2,(H2,14,18).
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide?
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 60631710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).