1-(5-amino-2-methoxy-3-nitrophenyl)ethanone

C9H10N2O4 — CID 131574213

IUPAC1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
SMILESCOc1c(C(C)=O)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-4H,10H2,1-2H3
InChIKeyHHGZEHVQDVWOLQ-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.39
Rot. Bonds3

About 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone

1-(5-amino-2-methoxy-3-nitrophenyl)ethanone (PubChem CID 131574213) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
PubChem CID131574213
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
SMILESCOc1c(C(C)=O)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-4H,10H2,1-2H3
InChIKeyHHGZEHVQDVWOLQ-UHFFFAOYSA-N
XLogP1.39
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
CID 139653226
5-(2-hydroxyethyl)-2-methoxy-3-nitrobenzamide
CID 165400648
1-(5-amino-2-fluoro-3-methoxyphenyl)ethanone
CID 171018480

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone?
The IUPAC name of 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone (CID 131574213) is 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone is COc1c(C(C)=O)cc(N)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone?
The InChIKey is HHGZEHVQDVWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-4H,10H2,1-2H3.
What are the key properties of 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone?
1-(5-amino-2-methoxy-3-nitrophenyl)ethanone has a molecular weight of 210.19 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 131574213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).