methyl 2-[3-(methylamino)-5-nitroanilino]acetate

C10H13N3O4 — CID 80778005

IUPACmethyl 2-[3-(methylamino)-5-nitroanilino]acetate
SMILESCNc1cc(NCC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O4/c1-11-7-3-8(12-6-10(14)17-2)5-9(4-7)13(15)16/h3-5,11-12H,6H2,1-2H3
InChIKeyDQHDXQHTRGDECA-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.22
Rot. Bonds5

About methyl 2-[3-(methylamino)-5-nitroanilino]acetate

methyl 2-[3-(methylamino)-5-nitroanilino]acetate (PubChem CID 80778005) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 2-[3-(methylamino)-5-nitroanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(methylamino)-5-nitroanilino]acetate
PubChem CID80778005
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namemethyl 2-[3-(methylamino)-5-nitroanilino]acetate
SMILESCNc1cc(NCC(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O4/c1-11-7-3-8(12-6-10(14)17-2)5-9(4-7)13(15)16/h3-5,11-12H,6H2,1-2H3
InChIKeyDQHDXQHTRGDECA-UHFFFAOYSA-N
XLogP1.22
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
1-N-methyl-3-N-(2-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80832253
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(methylamino)-5-nitroanilino]acetate?
The IUPAC name of methyl 2-[3-(methylamino)-5-nitroanilino]acetate (CID 80778005) is methyl 2-[3-(methylamino)-5-nitroanilino]acetate.
What is the SMILES notation for methyl 2-[3-(methylamino)-5-nitroanilino]acetate?
The canonical SMILES for methyl 2-[3-(methylamino)-5-nitroanilino]acetate is CNc1cc(NCC(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[3-(methylamino)-5-nitroanilino]acetate?
The InChIKey is DQHDXQHTRGDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-11-7-3-8(12-6-10(14)17-2)5-9(4-7)13(15)16/h3-5,11-12H,6H2,1-2H3.
What are the key properties of methyl 2-[3-(methylamino)-5-nitroanilino]acetate?
methyl 2-[3-(methylamino)-5-nitroanilino]acetate has a molecular weight of 239.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(methylamino)-5-nitroanilino]acetate is sourced from PubChem (CID 80778005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).