N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide

C9H13N3O4 — CID 106843499

IUPACN-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCO)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H13N3O4/c13-6-2-1-5-10-9(14)7-3-4-8(11-7)12(15)16/h3-4,11,13H,1-2,5-6H2,(H,10,14)
InChIKeyYKBCPIKLYPDLQS-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.43
Rot. Bonds6

About N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 106843499) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID106843499
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC NameN-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCO)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C9H13N3O4/c13-6-2-1-5-10-9(14)7-3-4-8(11-7)12(15)16/h3-4,11,13H,1-2,5-6H2,(H,10,14)
InChIKeyYKBCPIKLYPDLQS-UHFFFAOYSA-N
XLogP0.43
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-hydroxybutyl)-5-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-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 115701147
(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
2-[2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373287
N-(2-hydroxyethyl)-N-methyl-5-nitro-1H-pyrrole-2-carboxamide
CID 60961648

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 106843499) is N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCCCCO)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is YKBCPIKLYPDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c13-6-2-1-5-10-9(14)7-3-4-8(11-7)12(15)16/h3-4,11,13H,1-2,5-6H2,(H,10,14).
What are the key properties of N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 227.22 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 106843499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).