2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone

C9H11N3O3 — CID 170860353

IUPAC2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
SMILESCc1cc([N+](=O)[O-])c(C(=O)CN)cc1N
InChIInChI=1S/C9H11N3O3/c1-5-2-8(12(14)15)6(3-7(5)11)9(13)4-10/h2-3H,4,10-11H2,1H3
InChIKeyFHVZZDCLRJXSBK-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.63
Rot. Bonds3

About 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone

2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone (PubChem CID 170860353) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
PubChem CID170860353
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
SMILESCc1cc([N+](=O)[O-])c(C(=O)CN)cc1N
InChIInChI=1S/C9H11N3O3/c1-5-2-8(12(14)15)6(3-7(5)11)9(13)4-10/h2-3H,4,10-11H2,1H3
InChIKeyFHVZZDCLRJXSBK-UHFFFAOYSA-N
XLogP0.63
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
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

2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
CID 129080463
1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
5-amino-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-5-nitrobenzoic acid
CID 159447997
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone
CID 130981635
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone?
The IUPAC name of 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone (CID 170860353) is 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone?
The canonical SMILES for 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone is Cc1cc([N+](=O)[O-])c(C(=O)CN)cc1N.
What is the InChIKey of 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone?
The InChIKey is FHVZZDCLRJXSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-5-2-8(12(14)15)6(3-7(5)11)9(13)4-10/h2-3H,4,10-11H2,1H3.
What are the key properties of 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone?
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone has a molecular weight of 209.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 170860353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).