1-(4-morpholin-4-yl-2-nitrophenyl)ethanone

C12H14N2O4 — CID 104529500

IUPAC1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-9(15)11-3-2-10(8-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyPDNALOPCPKLEKJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.63
Rot. Bonds3

About 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone

1-(4-morpholin-4-yl-2-nitrophenyl)ethanone (PubChem CID 104529500) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
PubChem CID104529500
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-9(15)11-3-2-10(8-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyPDNALOPCPKLEKJ-UHFFFAOYSA-N
XLogP1.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.63
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

1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid
CID 2383716
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
1-(2-amino-4-morpholin-4-ylphenyl)ethanone;dihydrochloride
CID 70180295
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(4-ethenyl-3-nitrophenyl)morpholine
CID 141147402
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
CID 118893174
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone?
The IUPAC name of 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone (CID 104529500) is 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone is CC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone?
The InChIKey is PDNALOPCPKLEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-9(15)11-3-2-10(8-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone?
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone has a molecular weight of 250.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-2-nitrophenyl)ethanone is sourced from PubChem (CID 104529500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).