1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone

C12H16N2O4 — CID 61038514

IUPAC1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
SMILESCOCCN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9(15)10-4-5-11(12(8-10)14(16)17)13(2)6-7-18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyMOLRAECTOFDAAS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.88
Rot. Bonds6

About 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone

1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone (PubChem CID 61038514) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
PubChem CID61038514
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
SMILESCOCCN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9(15)10-4-5-11(12(8-10)14(16)17)13(2)6-7-18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyMOLRAECTOFDAAS-UHFFFAOYSA-N
XLogP1.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.88
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-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
CID 151745509
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone (CID 61038514) is 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone is COCCN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is MOLRAECTOFDAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(15)10-4-5-11(12(8-10)14(16)17)13(2)6-7-18-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone?
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 252.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 61038514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).