N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C13H21N3O5 — CID 106305714

IUPACN-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCCCOCCO
InChIInChI=1S/C13H21N3O5/c1-10(2)15-9-11(16(19)20)8-12(15)13(18)14-4-3-6-21-7-5-17/h8-10,17H,3-7H2,1-2H3,(H,14,18)
InChIKeyCXDMWYLWRZKXCD-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.11
Rot. Bonds9

About N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 106305714) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID106305714
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC NameN-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCCCOCCO
InChIInChI=1S/C13H21N3O5/c1-10(2)15-9-11(16(19)20)8-12(15)13(18)14-4-3-6-21-7-5-17/h8-10,17H,3-7H2,1-2H3,(H,14,18)
InChIKeyCXDMWYLWRZKXCD-UHFFFAOYSA-N
XLogP1.11
TPSA106.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-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-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449377
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107202640
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-acetyl-N-[3-(2-hydroxyethoxy)propyl]-1-methylpyrrole-2-carboxamide
CID 103993134

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 106305714) is N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NCCCOCCO.
What is the InChIKey of N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is CXDMWYLWRZKXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-10(2)15-9-11(16(19)20)8-12(15)13(18)14-4-3-6-21-7-5-17/h8-10,17H,3-7H2,1-2H3,(H,14,18).
What are the key properties of N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 106305714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).