methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate

C18H20F4N2O6 — CID 157070624

IUPACmethane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
SMILESC.C.COC(=O)c1cc(F)c(F)cc1N.COC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4.C8H7F2NO2.2CH4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14;1-13-8(12)4-2-5(9)6(10)3-7(4)11;;/h2-3H,1H3;2-3H,11H2,1H3;2*1H4
InChIKeyACJRNEHYDYODMC-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.27
Rot. Bonds3

About methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate

methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate (PubChem CID 157070624) has the molecular formula C18H20F4N2O6 and a molecular weight of 436.36 g/mol. Its IUPAC name is methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
PubChem CID157070624
Molecular FormulaC18H20F4N2O6
Molecular Weight436.36 g/mol
Exact Mass436.13
IUPAC Namemethane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
SMILESC.C.COC(=O)c1cc(F)c(F)cc1N.COC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4.C8H7F2NO2.2CH4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14;1-13-8(12)4-2-5(9)6(10)3-7(4)11;;/h2-3H,1H3;2-3H,11H2,1H3;2*1H4
InChIKeyACJRNEHYDYODMC-UHFFFAOYSA-N
XLogP4.27
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
CID 159064098
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
CID 159450517
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate?
The IUPAC name of methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate (CID 157070624) is methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate.
What is the SMILES notation for methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate?
The canonical SMILES for methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate is C.C.COC(=O)c1cc(F)c(F)cc1N.COC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate?
The InChIKey is ACJRNEHYDYODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4.C8H7F2NO2.2CH4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14;1-13-8(12)4-2-5(9)6(10)3-7(4)11;;/h2-3H,1H3;2-3H,11H2,1H3;2*1H4.
What are the key properties of methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate?
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate has a molecular weight of 436.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate is sourced from PubChem (CID 157070624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).