3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide

C13H19N3O4 — CID 133438503

IUPAC3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-13(2,12(18)14-3)8-15-10-6-9(7-17)4-5-11(10)16(19)20/h4-6,15,17H,7-8H2,1-3H3,(H,14,18)
InChIKeyQXLDYXJFUOHTJM-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.27
Rot. Bonds6

About 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide

3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide (PubChem CID 133438503) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
PubChem CID133438503
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-13(2,12(18)14-3)8-15-10-6-9(7-17)4-5-11(10)16(19)20/h4-6,15,17H,7-8H2,1-3H3,(H,14,18)
InChIKeyQXLDYXJFUOHTJM-UHFFFAOYSA-N
XLogP1.27
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
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

3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
CID 133437952
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
N,2,2-trimethyl-3-[(2-nitro-3-pyridinyl)amino]propanamide
CID 103823304
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N,2,2-trimethylpropanamide
CID 106280684

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide (CID 133438503) is 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide?
The InChIKey is QXLDYXJFUOHTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,12(18)14-3)8-15-10-6-9(7-17)4-5-11(10)16(19)20/h4-6,15,17H,7-8H2,1-3H3,(H,14,18).
What are the key properties of 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide?
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide has a molecular weight of 281.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 133438503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).