[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone

C14H18N2O5 — CID 115869211

IUPAC[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC(CO)OCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-9-3-11(5-12(4-9)16(19)20)14(18)15-6-13(7-17)21-8-10(15)2/h3-5,10,13,17H,6-8H2,1-2H3
InChIKeyVMNXYCMMCFGHAH-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.13
Rot. Bonds3

About [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone

[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone (PubChem CID 115869211) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
PubChem CID115869211
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC(CO)OCC2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-9-3-11(5-12(4-9)16(19)20)14(18)15-6-13(7-17)21-8-10(15)2/h3-5,10,13,17H,6-8H2,1-2H3
InChIKeyVMNXYCMMCFGHAH-UHFFFAOYSA-N
XLogP1.13
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-bromo-5-methylphenyl)-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 99606476
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81213777
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366
(3,5-dichloro-4-methoxyphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208657
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 81203700
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-methyl-5-nitrophenyl)methanone
CID 81213800
(2-chloro-4,5-dimethylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 110027448
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 81219847

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone (CID 115869211) is [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone is Cc1cc(C(=O)N2CC(CO)OCC2C)cc([N+](=O)[O-])c1.
What is the InChIKey of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
The InChIKey is VMNXYCMMCFGHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-3-11(5-12(4-9)16(19)20)14(18)15-6-13(7-17)21-8-10(15)2/h3-5,10,13,17H,6-8H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone?
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone has a molecular weight of 294.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 115869211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).