N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide

C9H14N4O3 — CID 63731145

IUPACN-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(N)CNC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H14N4O3/c1-2-6(10)4-12-9(14)8-3-7(5-11-8)13(15)16/h3,5-6,11H,2,4,10H2,1H3,(H,12,14)
InChIKeyPFYIGIDRAOFPEH-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.39
Rot. Bonds5

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

N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 63731145) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID63731145
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(N)CNC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C9H14N4O3/c1-2-6(10)4-12-9(14)8-3-7(5-11-8)13(15)16/h3,5-6,11H,2,4,10H2,1H3,(H,12,14)
InChIKeyPFYIGIDRAOFPEH-UHFFFAOYSA-N
XLogP0.39
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.39
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-(2-aminobutyl)-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-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
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-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
4-nitro-N-(3-sulfamoylpropyl)-1H-pyrrole-2-carboxamide
CID 61131829
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 79524187
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide
CID 114194617
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide (CID 63731145) is N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide is CCC(N)CNC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is PFYIGIDRAOFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-6(10)4-12-9(14)8-3-7(5-11-8)13(15)16/h3,5-6,11H,2,4,10H2,1H3,(H,12,14).
What are the key properties of N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 63731145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).