2-amino-1-(4-methoxy-3-nitrophenyl)ethanone

C9H10N2O4 — CID 7176072

IUPAC2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14/h2-4H,5,10H2,1H3
InChIKeyKDEMSQKQVHAGFZ-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.74
Rot. Bonds4

About 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone

2-amino-1-(4-methoxy-3-nitrophenyl)ethanone (PubChem CID 7176072) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
PubChem CID7176072
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14/h2-4H,5,10H2,1H3
InChIKeyKDEMSQKQVHAGFZ-UHFFFAOYSA-N
XLogP0.74
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
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-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium
CID 123215896
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone (CID 7176072) is 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone is COc1ccc(C(=O)CN)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone?
The InChIKey is KDEMSQKQVHAGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14/h2-4H,5,10H2,1H3.
What are the key properties of 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone?
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone has a molecular weight of 210.19 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 7176072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).