2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone

C16H22N2O5 — CID 57292963

IUPAC2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)12-4-5-14(13(10-12)18(20)21)23-11-15(19)17-6-8-22-9-7-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeySVQHHSKICJQTEI-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone

2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone (PubChem CID 57292963) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
PubChem CID57292963
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N2O5/c1-16(2,3)12-4-5-14(13(10-12)18(20)21)23-11-15(19)17-6-8-22-9-7-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeySVQHHSKICJQTEI-UHFFFAOYSA-N
XLogP2.13
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
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

2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
CID 43319820
2-(2-bromo-4-tert-butylphenoxy)-1-morpholin-4-ylethanone
CID 2202684
(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
2-[2-bromo-4-[(4-tert-butylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126375425
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
2-[2-ethoxy-4-[(E)-2-nitroethenyl]phenoxy]-1-morpholin-4-ylethanone
CID 954014
5-methyl-2-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 45304075
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
CID 8561350
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone (CID 57292963) is 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone is CC(C)(C)c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone?
The InChIKey is SVQHHSKICJQTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)12-4-5-14(13(10-12)18(20)21)23-11-15(19)17-6-8-22-9-7-17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone?
2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone has a molecular weight of 322.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone is sourced from PubChem (CID 57292963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).