methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate

C20H26F2N2O7 — CID 159064098

IUPACmethane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
SMILESC.CO.COC(=O)c1cc(C)c(F)cc1N.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4.C9H10FNO2.CH4O.CH4/c1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-2;/h3-4H,1-2H3;3-4H,11H2,1-2H3;2H,1H3;1H4
InChIKeyJYVLNHHKPMAYBX-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.58
Rot. Bonds3

About methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate

methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate (PubChem CID 159064098) has the molecular formula C20H26F2N2O7 and a molecular weight of 444.43 g/mol. Its IUPAC name is methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
PubChem CID159064098
Molecular FormulaC20H26F2N2O7
Molecular Weight444.43 g/mol
Exact Mass444.17
IUPAC Namemethane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
SMILESC.CO.COC(=O)c1cc(C)c(F)cc1N.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4.C9H10FNO2.CH4O.CH4/c1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-2;/h3-4H,1-2H3;3-4H,11H2,1-2H3;2H,1H3;1H4
InChIKeyJYVLNHHKPMAYBX-UHFFFAOYSA-N
XLogP3.58
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride
CID 157332386
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 4-amino-2,5-difluorobenzoate;methyl 5-methoxy-2-methyl-4-nitrobenzoate
CID 159450517
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654

Frequently Asked Questions

What is the IUPAC name of methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate?
The IUPAC name of methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate (CID 159064098) is methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate.
What is the SMILES notation for methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate?
The canonical SMILES for methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate is C.CO.COC(=O)c1cc(C)c(F)cc1N.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate?
The InChIKey is JYVLNHHKPMAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4.C9H10FNO2.CH4O.CH4/c1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-5-3-6(9(12)13-2)8(11)4-7(5)10;1-2;/h3-4H,1-2H3;3-4H,11H2,1-2H3;2H,1H3;1H4.
What are the key properties of methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate?
methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate has a molecular weight of 444.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate is sourced from PubChem (CID 159064098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).