N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide

C15H17N3O4 — CID 90496233

IUPACN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(O)c2cccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-5-6-11(8-13(10)18(21)22)15(20)16-9-14(19)12-4-3-7-17(12)2/h3-8,14,19H,9H2,1-2H3,(H,16,20)
InChIKeyALHDWHLCEBWSHB-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.71
Rot. Bonds5

About N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide

N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 90496233) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID90496233
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(O)c2cccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-5-6-11(8-13(10)18(21)22)15(20)16-9-14(19)12-4-3-7-17(12)2/h3-8,14,19H,9H2,1-2H3,(H,16,20)
InChIKeyALHDWHLCEBWSHB-UHFFFAOYSA-N
XLogP1.71
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.71
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

N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzamide
CID 90496187
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2,5-dimethylbenzamide
CID 95982457
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide
CID 121179411
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 90496212
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide (CID 90496233) is N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(O)c2cccn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is ALHDWHLCEBWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-5-6-11(8-13(10)18(21)22)15(20)16-9-14(19)12-4-3-7-17(12)2/h3-8,14,19H,9H2,1-2H3,(H,16,20).
What are the key properties of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 303.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 90496233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).