ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate

C14H17FN2O4 — CID 103594331

IUPACethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cc(C)c(F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H17FN2O4/c1-3-21-14(18)8-16(10-4-5-10)12-6-9(2)11(15)7-13(12)17(19)20/h6-7,10H,3-5,8H2,1-2H3
InChIKeyDOBBUDMUCGZYIA-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.57
Rot. Bonds6

About ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate

ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate (PubChem CID 103594331) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
PubChem CID103594331
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Nameethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cc(C)c(F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H17FN2O4/c1-3-21-14(18)8-16(10-4-5-10)12-6-9(2)11(15)7-13(12)17(19)20/h6-7,10H,3-5,8H2,1-2H3
InChIKeyDOBBUDMUCGZYIA-UHFFFAOYSA-N
XLogP2.57
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.57
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'}

Analyze ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
ethyl 2-(N-cyclopropyl-3-fluoro-2-nitroanilino)acetate
CID 62007053
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
N-(4-fluoro-5-methyl-2-nitrophenyl)-N-propylpiperidin-3-amine
CID 103594171
methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
CID 103594328
ethyl 2-(4-cyano-N-cyclopropyl-2,6-difluoroanilino)acetate
CID 81285843
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
ethyl 2-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693
ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate
CID 78904452
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate (CID 103594331) is ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate is CCOC(=O)CN(c1cc(C)c(F)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate?
The InChIKey is DOBBUDMUCGZYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-3-21-14(18)8-16(10-4-5-10)12-6-9(2)11(15)7-13(12)17(19)20/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate?
ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate has a molecular weight of 296.30 g/mol, XLogP of 2.57, 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-4-fluoro-5-methyl-2-nitroanilino)acetate is sourced from PubChem (CID 103594331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).