[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

C13H18BrN3O3 — CID 80670170

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCCC(CCBr)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-15-11(4-5-12(15)17(19)20)13(18)16-8-2-3-10(9-16)6-7-14/h4-5,10H,2-3,6-9H2,1H3
InChIKeyJIVFNWBTCTWIOE-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.57
Rot. Bonds4

About [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (PubChem CID 80670170) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
PubChem CID80670170
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCCC(CCBr)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-15-11(4-5-12(15)17(19)20)13(18)16-8-2-3-10(9-16)6-7-14/h4-5,10H,2-3,6-9H2,1H3
InChIKeyJIVFNWBTCTWIOE-UHFFFAOYSA-N
XLogP2.57
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.57
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

[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80660684
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103512097
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 120816822
[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129209
(4-hydroxy-4-methylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80707042
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (CID 80670170) is [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is Cn1c(C(=O)N2CCCC(CCBr)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The InChIKey is JIVFNWBTCTWIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-15-11(4-5-12(15)17(19)20)13(18)16-8-2-3-10(9-16)6-7-14/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone has a molecular weight of 344.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 80670170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).