[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

C11H14BrN3O4 — CID 102937847

IUPAC[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC(CBr)O1
InChIInChI=1S/C11H14BrN3O4/c1-7-5-14(6-9(3-12)19-7)11(16)10-2-8(4-13-10)15(17)18/h2,4,7,9,13H,3,5-6H2,1H3
InChIKeyUKHHXHKKKOOPOE-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.55
Rot. Bonds3

About [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 102937847) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID102937847
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC(CBr)O1
InChIInChI=1S/C11H14BrN3O4/c1-7-5-14(6-9(3-12)19-7)11(16)10-2-8(4-13-10)15(17)18/h2,4,7,9,13H,3,5-6H2,1H3
InChIKeyUKHHXHKKKOOPOE-UHFFFAOYSA-N
XLogP1.55
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.55
H-Bond Donors ≤ 51
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-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,5-dihydroxyphenyl)methanone
CID 107706233
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(3-nitrophenyl)methanone
CID 102934573
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-hydroxyphenyl)methanone
CID 102937683
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729118
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(2,5-dihydroxyphenyl)methanone
CID 107726249
(4-bromo-2,6-difluorophenyl)-[2-(bromomethyl)-6-methylmorpholin-4-yl]methanone
CID 102937775
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(5-bromo-2-methylphenyl)methanone
CID 102937933
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(5-hydroxy-2-nitrophenyl)methanone
CID 107076739

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (CID 102937847) is [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC(CBr)O1.
What is the InChIKey of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is UKHHXHKKKOOPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-7-5-14(6-9(3-12)19-7)11(16)10-2-8(4-13-10)15(17)18/h2,4,7,9,13H,3,5-6H2,1H3.
What are the key properties of [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 332.15 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 102937847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).