N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide

C10H15N3O4 — CID 65114715

IUPACN-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H15N3O4/c1-3-10(2,15)6-11-9(14)7-4-5-8(12-7)13(16)17/h4-5,12,15H,3,6H2,1-2H3,(H,11,14)
InChIKeyCZXZVGUHWWDBKK-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.81
Rot. Bonds5

About N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 65114715) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID65114715
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC NameN-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H15N3O4/c1-3-10(2,15)6-11-9(14)7-4-5-8(12-7)13(16)17/h4-5,12,15H,3,6H2,1-2H3,(H,11,14)
InChIKeyCZXZVGUHWWDBKK-UHFFFAOYSA-N
XLogP0.81
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 107867981
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 65119424
N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
CID 112695764

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 65114715) is N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide is CCC(C)(O)CNC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is CZXZVGUHWWDBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-10(2,15)6-11-9(14)7-4-5-8(12-7)13(16)17/h4-5,12,15H,3,6H2,1-2H3,(H,11,14).
What are the key properties of N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 241.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 65114715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).