N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C13H20N4O3 — CID 107422852

IUPACN-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1(C)CCNC1
InChIInChI=1S/C13H20N4O3/c1-9(2)16-7-10(17(19)20)6-11(16)12(18)15-13(3)4-5-14-8-13/h6-7,9,14H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyDHXZXLPYAGNDKP-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.46
Rot. Bonds4

About N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 107422852) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID107422852
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1(C)CCNC1
InChIInChI=1S/C13H20N4O3/c1-9(2)16-7-10(17(19)20)6-11(16)12(18)15-13(3)4-5-14-8-13/h6-7,9,14H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyDHXZXLPYAGNDKP-UHFFFAOYSA-N
XLogP1.46
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-cyclopropyl-N-(4-methylpiperidin-4-yl)-4-nitropyrrole-2-carboxamide
CID 114696474
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
N-(azepan-4-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107172299
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
2-methyl-N-(3-methylpyrrolidin-3-yl)pyrazole-3-carboxamide
CID 107423053
N-(3-methylpyrrolidin-3-yl)-5-nitrofuran-2-carboxamide
CID 107423013
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
N-(4-methylpiperidin-4-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 114696521
3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide
CID 114696332
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 107422852) is N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NC1(C)CCNC1.
What is the InChIKey of N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is DHXZXLPYAGNDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9(2)16-7-10(17(19)20)6-11(16)12(18)15-13(3)4-5-14-8-13/h6-7,9,14H,4-5,8H2,1-3H3,(H,15,18).
What are the key properties of N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpyrrolidin-3-yl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 107422852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).