ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate

C12H15FN2O5 — CID 107260005

IUPACethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O5/c1-3-20-12(16)4-5-14-9-7-11(19-2)10(15(17)18)6-8(9)13/h6-7,14H,3-5H2,1-2H3
InChIKeySXFDSTSAESSHDY-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.11
Rot. Bonds7

About ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate

ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate (PubChem CID 107260005) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
PubChem CID107260005
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Nameethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O5/c1-3-20-12(16)4-5-14-9-7-11(19-2)10(15(17)18)6-8(9)13/h6-7,14H,3-5H2,1-2H3
InChIKeySXFDSTSAESSHDY-UHFFFAOYSA-N
XLogP2.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
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

6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)-N-methylacetamide
CID 104925827
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate (CID 107260005) is ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate is CCOC(=O)CCNc1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate?
The InChIKey is SXFDSTSAESSHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-3-20-12(16)4-5-14-9-7-11(19-2)10(15(17)18)6-8(9)13/h6-7,14H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate?
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate has a molecular weight of 286.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate is sourced from PubChem (CID 107260005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).