N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide

C14H20N4O3 — CID 61237906

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C14H20N4O3/c1-2-17-8-12(18(20)21)7-13(17)14(19)16-11-5-9-3-4-10(6-11)15-9/h7-11,15H,2-6H2,1H3,(H,16,19)
InChIKeyKNJARGYBFIDBNK-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.43
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide (PubChem CID 61237906) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
PubChem CID61237906
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C14H20N4O3/c1-2-17-8-12(18(20)21)7-13(17)14(19)16-11-5-9-3-4-10(6-11)15-9/h7-11,15H,2-6H2,1H3,(H,16,19)
InChIKeyKNJARGYBFIDBNK-UHFFFAOYSA-N
XLogP1.43
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.43
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-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide
CID 114630719
N-(2-methylpiperidin-4-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 106995308
N-(2-amino-4-ethoxycyclobutyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 66196848
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-5-nitrobenzamide;hydrochloride
CID 119455692
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66119890

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide (CID 61237906) is N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is KNJARGYBFIDBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-2-17-8-12(18(20)21)7-13(17)14(19)16-11-5-9-3-4-10(6-11)15-9/h7-11,15H,2-6H2,1H3,(H,16,19).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 61237906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).