methyl 3-(4,5-difluoro-2-nitroanilino)propanoate

C10H10F2N2O4 — CID 112751953

IUPACmethyl 3-(4,5-difluoro-2-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O4/c1-18-10(15)2-3-13-8-4-6(11)7(12)5-9(8)14(16)17/h4-5,13H,2-3H2,1H3
InChIKeyPVJYQBWCSPUECZ-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-(4,5-difluoro-2-nitroanilino)propanoate

methyl 3-(4,5-difluoro-2-nitroanilino)propanoate (PubChem CID 112751953) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is methyl 3-(4,5-difluoro-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-difluoro-2-nitroanilino)propanoate
PubChem CID112751953
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Namemethyl 3-(4,5-difluoro-2-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O4/c1-18-10(15)2-3-13-8-4-6(11)7(12)5-9(8)14(16)17/h4-5,13H,2-3H2,1H3
InChIKeyPVJYQBWCSPUECZ-UHFFFAOYSA-N
XLogP1.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
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methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
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CID 103141394

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-difluoro-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-(4,5-difluoro-2-nitroanilino)propanoate (CID 112751953) is methyl 3-(4,5-difluoro-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(4,5-difluoro-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(4,5-difluoro-2-nitroanilino)propanoate is COC(=O)CCNc1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4,5-difluoro-2-nitroanilino)propanoate?
The InChIKey is PVJYQBWCSPUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-18-10(15)2-3-13-8-4-6(11)7(12)5-9(8)14(16)17/h4-5,13H,2-3H2,1H3.
What are the key properties of methyl 3-(4,5-difluoro-2-nitroanilino)propanoate?
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate has a molecular weight of 260.20 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-difluoro-2-nitroanilino)propanoate is sourced from PubChem (CID 112751953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).