[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone

C12H16BrN3O4 — CID 81212391

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C12H16BrN3O4/c1-8-7-20-10(4-13)6-15(8)12(17)11-3-9(16(18)19)5-14(11)2/h3,5,8,10H,4,6-7H2,1-2H3
InChIKeyGTFWSCFZEIQDCX-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.56
Rot. Bonds3

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (PubChem CID 81212391) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
PubChem CID81212391
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C12H16BrN3O4/c1-8-7-20-10(4-13)6-15(8)12(17)11-3-9(16(18)19)5-14(11)2/h3,5,8,10H,4,6-7H2,1-2H3
InChIKeyGTFWSCFZEIQDCX-UHFFFAOYSA-N
XLogP1.56
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 81212401
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-methyl-5-nitrophenyl)methanone
CID 81213800
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
CID 81214135
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80676222
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
CID 115869211
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691054
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81212071
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-fluorophenyl)methanone
CID 81211917
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (CID 81212391) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is CC1COC(CBr)CN1C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is GTFWSCFZEIQDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-8-7-20-10(4-13)6-15(8)12(17)11-3-9(16(18)19)5-14(11)2/h3,5,8,10H,4,6-7H2,1-2H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 346.18 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 81212391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).