N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide

C12H18N4O3 — CID 106609023

IUPACN-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCCN(CC1CCCN1)C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H18N4O3/c1-2-15(8-9-4-3-7-13-9)12(17)10-5-6-11(14-10)16(18)19/h5-6,9,13-14H,2-4,7-8H2,1H3
InChIKeyIWJLGUAVCVBDAY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.14
Rot. Bonds5

About N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide

N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide (PubChem CID 106609023) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide
PubChem CID106609023
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide
SMILESCCN(CC1CCCN1)C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H18N4O3/c1-2-15(8-9-4-3-7-13-9)12(17)10-5-6-11(14-10)16(18)19/h5-6,9,13-14H,2-4,7-8H2,1H3
InChIKeyIWJLGUAVCVBDAY-UHFFFAOYSA-N
XLogP1.14
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
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'}

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Related Compounds

4,5-dichloro-N-ethyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106608927
N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609422
N-ethyl-4-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609417
4-chloro-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609166
4-tert-butyl-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609044
N-ethyl-N-(pyrrolidin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 106608884
4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609443
3-bromo-N-ethyl-N-(pyrrolidin-2-ylmethyl)thiophene-2-carboxamide
CID 106609503
3-chloro-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609046
5-nitro-N-(piperidin-2-ylmethyl)-N-propylthiophene-2-carboxamide
CID 106625686
N-ethyl-2,6-difluoro-N-(piperidin-2-ylmethyl)benzamide
CID 106626235
5-chloro-N-ethyl-N-(pyrrolidin-2-ylmethyl)pyridine-2-carboxamide
CID 106609136

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide (CID 106609023) is N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide is CCN(CC1CCCN1)C(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is IWJLGUAVCVBDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-15(8-9-4-3-7-13-9)12(17)10-5-6-11(14-10)16(18)19/h5-6,9,13-14H,2-4,7-8H2,1H3.
What are the key properties of N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide?
N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 106609023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).