1-(3-amino-5-methyl-4-nitrophenyl)ethanone

C9H10N2O3 — CID 171023644

IUPAC1-(3-amino-5-methyl-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H10N2O3/c1-5-3-7(6(2)12)4-8(10)9(5)11(13)14/h3-4H,10H2,1-2H3
InChIKeyDAKRLLXMEBCOKA-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.69
Rot. Bonds2

About 1-(3-amino-5-methyl-4-nitrophenyl)ethanone

1-(3-amino-5-methyl-4-nitrophenyl)ethanone (PubChem CID 171023644) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(3-amino-5-methyl-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-methyl-4-nitrophenyl)ethanone
PubChem CID171023644
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-(3-amino-5-methyl-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H10N2O3/c1-5-3-7(6(2)12)4-8(10)9(5)11(13)14/h3-4H,10H2,1-2H3
InChIKeyDAKRLLXMEBCOKA-UHFFFAOYSA-N
XLogP1.69
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-methoxy-4-nitrophenyl)ethanone
CID 171023254
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171026360
1-(3-amino-4,5-dimethylphenyl)ethanone
CID 86160424
1-(3-amino-4-bromo-5-nitrophenyl)ethanone
CID 171017532
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
3-amino-4,5-dinitrobenzamide
CID 131501988
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methyl-4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-amino-5-methyl-4-nitrophenyl)ethanone (CID 171023644) is 1-(3-amino-5-methyl-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-5-methyl-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-amino-5-methyl-4-nitrophenyl)ethanone is CC(=O)c1cc(C)c([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-(3-amino-5-methyl-4-nitrophenyl)ethanone?
The InChIKey is DAKRLLXMEBCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-5-3-7(6(2)12)4-8(10)9(5)11(13)14/h3-4H,10H2,1-2H3.
What are the key properties of 1-(3-amino-5-methyl-4-nitrophenyl)ethanone?
1-(3-amino-5-methyl-4-nitrophenyl)ethanone has a molecular weight of 194.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methyl-4-nitrophenyl)ethanone is sourced from PubChem (CID 171023644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).