(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone

C12H18N4O3 — CID 115300193

IUPAC(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(NC)C1
InChIInChI=1S/C12H18N4O3/c1-3-14-8-10(16(18)19)6-11(14)12(17)15-5-4-9(7-15)13-2/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyADNPSSGMYAXUGA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.85
Rot. Bonds4

About (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone

(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 115300193) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID115300193
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(NC)C1
InChIInChI=1S/C12H18N4O3/c1-3-14-8-10(16(18)19)6-11(14)12(17)15-5-4-9(7-15)13-2/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyADNPSSGMYAXUGA-UHFFFAOYSA-N
XLogP0.85
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
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-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
(4-chloro-1-ethylpyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62534647
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675
(4-chloro-1-propylpyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 113281905
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
CID 43639717
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61237906
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 63263634

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 115300193) is (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(NC)C1.
What is the InChIKey of (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is ADNPSSGMYAXUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-14-8-10(16(18)19)6-11(14)12(17)15-5-4-9(7-15)13-2/h6,8-9,13H,3-5,7H2,1-2H3.
What are the key properties of (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 266.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 115300193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).