methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate

C10H12N2O4 — CID 171030727

IUPACmethyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1c(C)ccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-6-3-4-8(11)10(12(14)15)7(6)5-9(13)16-2/h3-4H,5,11H2,1-2H3
InChIKeyBBRJHMRAAFDOMH-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate

methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate (PubChem CID 171030727) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
PubChem CID171030727
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1c(C)ccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-6-3-4-8(11)10(12(14)15)7(6)5-9(13)16-2/h3-4H,5,11H2,1-2H3
InChIKeyBBRJHMRAAFDOMH-UHFFFAOYSA-N
XLogP1.20
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.20
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

methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
methyl 2-(2-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
methyl 2-(3-amino-2-methyl-6-nitrophenyl)acetate
CID 171030723
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
methyl 2-(3,6-diamino-2-methoxyphenyl)acetate
CID 171030798

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate (CID 171030727) is methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate is COC(=O)Cc1c(C)ccc(N)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate?
The InChIKey is BBRJHMRAAFDOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6-3-4-8(11)10(12(14)15)7(6)5-9(13)16-2/h3-4H,5,11H2,1-2H3.
What are the key properties of methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate?
methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate has a molecular weight of 224.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate is sourced from PubChem (CID 171030727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).