[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

C11H14BrN3O3 — CID 80661294

IUPAC[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCC(CBr)C1
InChIInChI=1S/C11H14BrN3O3/c12-5-8-2-1-3-14(7-8)11(16)10-4-9(6-13-10)15(17)18/h4,6,8,13H,1-3,5,7H2
InChIKeyVWQOAEVRGXATKW-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.17
Rot. Bonds3

About [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 80661294) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID80661294
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCC(CBr)C1
InChIInChI=1S/C11H14BrN3O3/c12-5-8-2-1-3-14(7-8)11(16)10-4-9(6-13-10)15(17)18/h4,6,8,13H,1-3,5,7H2
InChIKeyVWQOAEVRGXATKW-UHFFFAOYSA-N
XLogP2.17
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
[3-(bromomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 80660882
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 102937847
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
[3-(bromomethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80660684
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 9489127

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (CID 80661294) is [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is VWQOAEVRGXATKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c12-5-8-2-1-3-14(7-8)11(16)10-4-9(6-13-10)15(17)18/h4,6,8,13H,1-3,5,7H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 316.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 80661294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).