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

C12H16N2O4 — CID 112649682

IUPACmethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
SMILESCCN(CC(=O)OC)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-4-13(8-12(15)18-3)10-5-9(2)6-11(7-10)14(16)17/h5-7H,4,8H2,1-3H3
InChIKeyASHUPGVNGPMGRE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.90
Rot. Bonds5

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

methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate (PubChem CID 112649682) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
PubChem CID112649682
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
SMILESCCN(CC(=O)OC)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-4-13(8-12(15)18-3)10-5-9(2)6-11(7-10)14(16)17/h5-7H,4,8H2,1-3H3
InChIKeyASHUPGVNGPMGRE-UHFFFAOYSA-N
XLogP1.90
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.90
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

ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
methyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62005391
2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
CID 112648661
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
CID 112649684
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
2-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
The IUPAC name of methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate (CID 112649682) is methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
The canonical SMILES for methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate is CCN(CC(=O)OC)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
The InChIKey is ASHUPGVNGPMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-13(8-12(15)18-3)10-5-9(2)6-11(7-10)14(16)17/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate?
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate has a molecular weight of 252.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate is sourced from PubChem (CID 112649682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).