4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide

C13H17N3O4 — CID 78998954

IUPAC4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-14-13(18)10-2-3-11(12(6-10)16(19)20)15-5-4-9(7-15)8-17/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,14,18)
InChIKeyPYDJIVRFKOKGIV-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.77
Rot. Bonds4

About 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide

4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide (PubChem CID 78998954) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
PubChem CID78998954
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-14-13(18)10-2-3-11(12(6-10)16(19)20)15-5-4-9(7-15)8-17/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,14,18)
InChIKeyPYDJIVRFKOKGIV-UHFFFAOYSA-N
XLogP0.77
TPSA95.71 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 ≤ 50.77
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-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
N-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3-nitrobenzamide
CID 133315501
N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide
CID 133279606
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide (CID 78998954) is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N2CCC(CO)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is PYDJIVRFKOKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-13(18)10-2-3-11(12(6-10)16(19)20)15-5-4-9(7-15)8-17/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,14,18).
What are the key properties of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide?
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 78998954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).