ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate

C13H18N2O4 — CID 112649677

IUPACethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
SMILESCCOC(=O)CN(CC)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-14(9-13(16)19-5-2)11-6-10(3)7-12(8-11)15(17)18/h6-8H,4-5,9H2,1-3H3
InChIKeyRDKTUOCRNISQNE-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate

ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate (PubChem CID 112649677) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
PubChem CID112649677
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
SMILESCCOC(=O)CN(CC)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-14(9-13(16)19-5-2)11-6-10(3)7-12(8-11)15(17)18/h6-8H,4-5,9H2,1-3H3
InChIKeyRDKTUOCRNISQNE-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
CID 112649684
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
ethyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62006831
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
CID 112648661
ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 62099895
2-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
CID 115981547
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate (CID 112649677) is ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate is CCOC(=O)CN(CC)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
The InChIKey is RDKTUOCRNISQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-14(9-13(16)19-5-2)11-6-10(3)7-12(8-11)15(17)18/h6-8H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate has a molecular weight of 266.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate is sourced from PubChem (CID 112649677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).