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

C13H17FN2O5 — CID 63598517

IUPACmethyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-4-15(6-5-13(17)21-3)10-8-12(20-2)9(14)7-11(10)16(18)19/h7-8H,4-6H2,1-3H3
InChIKeyOONHUBLIHMNSOV-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.13
Rot. Bonds7

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

methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate (PubChem CID 63598517) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
PubChem CID63598517
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1cc(OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O5/c1-4-15(6-5-13(17)21-3)10-8-12(20-2)9(14)7-11(10)16(18)19/h7-8H,4-6H2,1-3H3
InChIKeyOONHUBLIHMNSOV-UHFFFAOYSA-N
XLogP2.13
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
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

methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
CID 103594328
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate (CID 63598517) is methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate is CCN(CCC(=O)OC)c1cc(OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate?
The InChIKey is OONHUBLIHMNSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-4-15(6-5-13(17)21-3)10-8-12(20-2)9(14)7-11(10)16(18)19/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate?
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate has a molecular weight of 300.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate is sourced from PubChem (CID 63598517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).