N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide

C12H19N3O5 — CID 103712515

IUPACN-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCOCCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C12H19N3O5/c1-12(17,6-7-20-3)8-13-11(16)9-4-5-10(14(9)2)15(18)19/h4-5,17H,6-8H2,1-3H3,(H,13,16)
InChIKeyCXBASGDLCDYBKL-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.45
Rot. Bonds7

About N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide

N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 103712515) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID103712515
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC NameN-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCOCCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C12H19N3O5/c1-12(17,6-7-20-3)8-13-11(16)9-4-5-10(14(9)2)15(18)19/h4-5,17H,6-8H2,1-3H3,(H,13,16)
InChIKeyCXBASGDLCDYBKL-UHFFFAOYSA-N
XLogP0.45
TPSA106.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712736
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
4-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-propylpyrrole-2-carboxamide
CID 106250582
N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-(methoxymethyl)benzamide
CID 103712392
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114751180
1,3-diethyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)pyrazole-5-carboxamide
CID 106249765

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 103712515) is N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide is COCCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is CXBASGDLCDYBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-12(17,6-7-20-3)8-13-11(16)9-4-5-10(14(9)2)15(18)19/h4-5,17H,6-8H2,1-3H3,(H,13,16).
What are the key properties of N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 285.30 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 103712515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).