[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone

C13H14Cl2N2O4 — CID 81213687

IUPAC[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl2N2O4/c1-8-7-21-10(5-14)6-16(8)13(18)11-4-9(15)2-3-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3
InChIKeyJYVHLOLGDVEZGO-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.72
Rot. Bonds3

About [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone (PubChem CID 81213687) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
PubChem CID81213687
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14Cl2N2O4/c1-8-7-21-10(5-14)6-16(8)13(18)11-4-9(15)2-3-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3
InChIKeyJYVHLOLGDVEZGO-UHFFFAOYSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
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

[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
CID 81214135
[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
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 115491876
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81211640
(2,5-dimethylmorpholin-4-yl)-(5-hydrazinyl-2-nitrophenyl)methanone
CID 62242699
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2-hydroxyphenyl)methanone
CID 81211637
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107965992
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815850
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone (CID 81213687) is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone is CC1COC(CCl)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is JYVHLOLGDVEZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-8-7-21-10(5-14)6-16(8)13(18)11-4-9(15)2-3-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3.
What are the key properties of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone?
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 333.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 81213687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).