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

C12H16BrN3O3 — CID 80660684

IUPAC[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCCC(CBr)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-14-10(4-5-11(14)16(18)19)12(17)15-6-2-3-9(7-13)8-15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyBZWJZWHCJXVHTG-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.18
Rot. Bonds3

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

[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (PubChem CID 80660684) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
PubChem CID80660684
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CCCC(CBr)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-14-10(4-5-11(14)16(18)19)12(17)15-6-2-3-9(7-13)8-15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyBZWJZWHCJXVHTG-UHFFFAOYSA-N
XLogP2.18
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.18
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-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80670170
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-nitropyrrol-2-yl)methanone;hydrochloride
CID 119639145
[3-(bromomethyl)piperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 80660098
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
[3-(bromomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103122473
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 81212401
[3-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80661392
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 120816822
(4-hydroxy-4-methylpiperidin-1-yl)-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80707042

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (CID 80660684) is [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is Cn1c(C(=O)N2CCCC(CBr)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The InChIKey is BZWJZWHCJXVHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-14-10(4-5-11(14)16(18)19)12(17)15-6-2-3-9(7-13)8-15/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone has a molecular weight of 330.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 80660684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).