[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone

C13H18BrN3O3 — CID 80676222

IUPAC[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1CCCBr
InChIInChI=1S/C13H18BrN3O3/c1-15-9-11(17(19)20)8-12(15)13(18)16-7-3-5-10(16)4-2-6-14/h8-10H,2-7H2,1H3
InChIKeyXIKFGLPSLXVBBX-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.71
Rot. Bonds5

About [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone

[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (PubChem CID 80676222) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
PubChem CID80676222
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1CCCBr
InChIInChI=1S/C13H18BrN3O3/c1-15-9-11(17(19)20)8-12(15)13(18)16-7-3-5-10(16)4-2-6-14/h8-10H,2-7H2,1H3
InChIKeyXIKFGLPSLXVBBX-UHFFFAOYSA-N
XLogP2.71
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 62469311
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802319
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
(4-bromo-1-methylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485094
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 81212391
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (CID 80676222) is [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is Cn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1CCCBr.
What is the InChIKey of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is XIKFGLPSLXVBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-15-9-11(17(19)20)8-12(15)13(18)16-7-3-5-10(16)4-2-6-14/h8-10H,2-7H2,1H3.
What are the key properties of [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 344.21 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 80676222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).