N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide

C9H13N3O4 — CID 43394223

IUPACN-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(CO)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H13N3O4/c1-2-6(5-13)11-9(14)8-3-7(4-10-8)12(15)16/h3-4,6,10,13H,2,5H2,1H3,(H,11,14)
InChIKeyNWSBUEFRPKROHL-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.42
Rot. Bonds5

About N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide

N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 43394223) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID43394223
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC NameN-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(CO)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H13N3O4/c1-2-6(5-13)11-9(14)8-3-7(4-10-8)12(15)16/h3-4,6,10,13H,2,5H2,1H3,(H,11,14)
InChIKeyNWSBUEFRPKROHL-UHFFFAOYSA-N
XLogP0.42
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.42
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'}

Analyze N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
4-chloro-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrrole-2-carboxamide
CID 104981075
4-acetyl-N-(1-hydroxybutan-2-yl)-1H-pyrrole-2-carboxamide
CID 43394554
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
CID 54993693
2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide (CID 43394223) is N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide is CCC(CO)NC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is NWSBUEFRPKROHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-6(5-13)11-9(14)8-3-7(4-10-8)12(15)16/h3-4,6,10,13H,2,5H2,1H3,(H,11,14).
What are the key properties of N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 227.22 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43394223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).