1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone

C12H16N2O5 — CID 170896249

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
SMILESCOc1cc(C(=O)CN(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N2O5/c1-13(2)7-10(15)8-5-11(18-3)12(19-4)6-9(8)14(16)17/h5-6H,7H2,1-4H3
InChIKeyPNGHBQXIXUZUPM-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.36
Rot. Bonds6

About 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone

1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone (PubChem CID 170896249) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
PubChem CID170896249
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
SMILESCOc1cc(C(=O)CN(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N2O5/c1-13(2)7-10(15)8-5-11(18-3)12(19-4)6-9(8)14(16)17/h5-6H,7H2,1-4H3
InChIKeyPNGHBQXIXUZUPM-UHFFFAOYSA-N
XLogP1.36
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone (CID 170896249) is 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone is COc1cc(C(=O)CN(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone?
The InChIKey is PNGHBQXIXUZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13(2)7-10(15)8-5-11(18-3)12(19-4)6-9(8)14(16)17/h5-6H,7H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone?
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone has a molecular weight of 268.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 170896249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).