2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride

C10H13ClN2O5 — CID 117068513

IUPAC2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
SMILESCOc1cc(C(=O)CN)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C10H12N2O5.ClH/c1-16-9-3-6(8(13)5-11)7(12(14)15)4-10(9)17-2;/h3-4H,5,11H2,1-2H3;1H
InChIKeySSCKUUQMFBKXLN-UHFFFAOYSA-N
MW276.68 g/mol
LogP1.18
Rot. Bonds5

About 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride

2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride (PubChem CID 117068513) has the molecular formula C10H13ClN2O5 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
PubChem CID117068513
Molecular FormulaC10H13ClN2O5
Molecular Weight276.68 g/mol
Exact Mass276.05
IUPAC Name2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
SMILESCOc1cc(C(=O)CN)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C10H12N2O5.ClH/c1-16-9-3-6(8(13)5-11)7(12(14)15)4-10(9)17-2;/h3-4H,5,11H2,1-2H3;1H
InChIKeySSCKUUQMFBKXLN-UHFFFAOYSA-N
XLogP1.18
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.18
H-Bond Donors ≤ 51
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

1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
CID 170860353
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
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
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
ethyl 2,3-dibromo-4-(4,5-dimethoxy-2-nitrophenyl)-4-oxobutanoate
CID 22222573
2-[2-(4,5-dimethoxy-2-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3469130

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride (CID 117068513) is 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride is COc1cc(C(=O)CN)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride?
The InChIKey is SSCKUUQMFBKXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5.ClH/c1-16-9-3-6(8(13)5-11)7(12(14)15)4-10(9)17-2;/h3-4H,5,11H2,1-2H3;1H.
What are the key properties of 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride?
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride has a molecular weight of 276.68 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 117068513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).