methyl 2-(4-amino-3-nitrophenyl)acetate

C9H10N2O4 — CID 54002717

IUPACmethyl 2-(4-amino-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5,10H2,1H3
InChIKeyKMSVFPDFFCHFRV-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.89
Rot. Bonds3

About methyl 2-(4-amino-3-nitrophenyl)acetate

methyl 2-(4-amino-3-nitrophenyl)acetate (PubChem CID 54002717) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 2-(4-amino-3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3-nitrophenyl)acetate
PubChem CID54002717
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl 2-(4-amino-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5,10H2,1H3
InChIKeyKMSVFPDFFCHFRV-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
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

ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-(3-amino-2-methyl-6-nitrophenyl)acetate
CID 171030723
methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(4-amino-3-nitrophenyl)acetate (CID 54002717) is methyl 2-(4-amino-3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(4-amino-3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(4-amino-3-nitrophenyl)acetate is COC(=O)Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-amino-3-nitrophenyl)acetate?
The InChIKey is KMSVFPDFFCHFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5,10H2,1H3.
What are the key properties of methyl 2-(4-amino-3-nitrophenyl)acetate?
methyl 2-(4-amino-3-nitrophenyl)acetate has a molecular weight of 210.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3-nitrophenyl)acetate is sourced from PubChem (CID 54002717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).