ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate

C13H15FN2O4 — CID 62007053

IUPACethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cccc(F)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15FN2O4/c1-2-20-12(17)8-15(9-6-7-9)11-5-3-4-10(14)13(11)16(18)19/h3-5,9H,2,6-8H2,1H3
InChIKeyDBICPROOXMVHKA-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.27
Rot. Bonds6

About ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate

ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate (PubChem CID 62007053) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
PubChem CID62007053
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Nameethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cccc(F)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15FN2O4/c1-2-20-12(17)8-15(9-6-7-9)11-5-3-4-10(14)13(11)16(18)19/h3-5,9H,2,6-8H2,1H3
InChIKeyDBICPROOXMVHKA-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.27
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-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
CID 103594331
N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
CID 78991405
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
N-(3-fluoro-2-nitrophenyl)-N-propylazetidin-3-amine
CID 66215143
ethyl 2-[cyclopropyl-(2-fluoro-6-methoxybenzoyl)amino]acetate
CID 65434241
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106600163
ethyl 2-(2-cyano-N-cyclopropyl-4-methylanilino)acetate
CID 107927296
ethyl 2-[(2-chloro-3-fluorobenzoyl)-cyclopropylamino]acetate
CID 79035812
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
ethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetate
CID 61410393

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate (CID 62007053) is ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate is CCOC(=O)CN(c1cccc(F)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate?
The InChIKey is DBICPROOXMVHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-2-20-12(17)8-15(9-6-7-9)11-5-3-4-10(14)13(11)16(18)19/h3-5,9H,2,6-8H2,1H3.
What are the key properties of ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate?
ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate has a molecular weight of 282.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate is sourced from PubChem (CID 62007053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).