[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

C13H19N3O5 — CID 114778541

IUPAC[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CC(CO)OC(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-13(2)8-15(6-9(7-17)21-13)12(18)10-4-5-11(14(10)3)16(19)20/h4-5,9,17H,6-8H2,1-3H3
InChIKeyKZYXLMFHXMMVFC-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.55
Rot. Bonds3

About [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (PubChem CID 114778541) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
PubChem CID114778541
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCn1c(C(=O)N2CC(CO)OC(C)(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-13(2)8-15(6-9(7-17)21-13)12(18)10-4-5-11(14(10)3)16(19)20/h4-5,9,17H,6-8H2,1-3H3
InChIKeyKZYXLMFHXMMVFC-UHFFFAOYSA-N
XLogP0.55
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,5-dimethylpyrrol-2-yl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778641
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 114779021
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
2-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzoic acid
CID 114776496
(2,5-dimethylpyrazol-3-yl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778904
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(4-hydroxyphenyl)methanone
CID 114777165
2-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]pyrrol-1-yl]acetic acid
CID 114778133
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(5-methylfuran-3-yl)methanone
CID 114821834
(4-ethylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778923
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721518
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-sulfanylphenyl)methanone
CID 107036511
(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 107036506

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The IUPAC name of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (CID 114778541) is [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The canonical SMILES for [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is Cn1c(C(=O)N2CC(CO)OC(C)(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The InChIKey is KZYXLMFHXMMVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2)8-15(6-9(7-17)21-13)12(18)10-4-5-11(14(10)3)16(19)20/h4-5,9,17H,6-8H2,1-3H3.
What are the key properties of [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone has a molecular weight of 297.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 114778541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).