methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate

C11H12F2N2O4 — CID 62532501

IUPACmethyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C11H12F2N2O4/c1-14(6-5-9(16)19-2)11-8(15(17)18)4-3-7(12)10(11)13/h3-4H,5-6H2,1-2H3
InChIKeyNQRZBZWKLQRDFE-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.87
Rot. Bonds5

About methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate

methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate (PubChem CID 62532501) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
PubChem CID62532501
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C11H12F2N2O4/c1-14(6-5-9(16)19-2)11-8(15(17)18)4-3-7(12)10(11)13/h3-4H,5-6H2,1-2H3
InChIKeyNQRZBZWKLQRDFE-UHFFFAOYSA-N
XLogP1.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.87
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

N'-(2,3-difluoro-6-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285828
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline
CID 114281571
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate?
The IUPAC name of methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate (CID 62532501) is methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate is COC(=O)CCN(C)c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate?
The InChIKey is NQRZBZWKLQRDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-14(6-5-9(16)19-2)11-8(15(17)18)4-3-7(12)10(11)13/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate?
methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate has a molecular weight of 274.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate is sourced from PubChem (CID 62532501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).