N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide

C11H17N3O4 — CID 113354459

IUPACN-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCC(C)(O)C(C)(C)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H17N3O4/c1-10(2,11(3,4)16)13-9(15)8-5-7(6-12-8)14(17)18/h5-6,12,16H,1-4H3,(H,13,15)
InChIKeyLJVTUWUGUCMXGJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.20
Rot. Bonds4

About N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 113354459) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID113354459
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCC(C)(O)C(C)(C)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H17N3O4/c1-10(2,11(3,4)16)13-9(15)8-5-7(6-12-8)14(17)18/h5-6,12,16H,1-4H3,(H,13,15)
InChIKeyLJVTUWUGUCMXGJ-UHFFFAOYSA-N
XLogP1.20
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.20
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

methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800
N-(1-amino-2-cyclopropylpropan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485746
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
4-acetyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1H-pyrrole-2-carboxamide
CID 103933422
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 9403278

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide (CID 113354459) is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide is CC(C)(O)C(C)(C)NC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is LJVTUWUGUCMXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-10(2,11(3,4)16)13-9(15)8-5-7(6-12-8)14(17)18/h5-6,12,16H,1-4H3,(H,13,15).
What are the key properties of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 255.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 113354459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).