4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride

C18H18Cl2F2N2O10S — CID 157332386

IUPAC4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride
SMILESCO.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-].Cc1cc(C(=O)O)c([N+](=O)[O-])cc1F.O=S(Cl)Cl
InChIInChI=1S/C9H8FNO4.C8H6FNO4.CH4O.Cl2OS/c1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-4-2-5(8(11)12)7(10(13)14)3-6(4)9;1-2;1-4(2)3/h3-4H,1-2H3;2-3H,1H3,(H,11,12);2H,1H3;
InChIKeyBFLAZRUYWHZNEN-UHFFFAOYSA-N
MW563.32 g/mol
LogP4.22
Rot. Bonds4

About 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride

4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride (PubChem CID 157332386) has the molecular formula C18H18Cl2F2N2O10S and a molecular weight of 563.32 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride
PubChem CID157332386
Molecular FormulaC18H18Cl2F2N2O10S
Molecular Weight563.32 g/mol
Exact Mass562.00
IUPAC Name4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride
SMILESCO.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-].Cc1cc(C(=O)O)c([N+](=O)[O-])cc1F.O=S(Cl)Cl
InChIInChI=1S/C9H8FNO4.C8H6FNO4.CH4O.Cl2OS/c1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-4-2-5(8(11)12)7(10(13)14)3-6(4)9;1-2;1-4(2)3/h3-4H,1-2H3;2-3H,1H3,(H,11,12);2H,1H3;
InChIKeyBFLAZRUYWHZNEN-UHFFFAOYSA-N
XLogP4.22
TPSA187.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.32
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride with MolForge

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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 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride
CID 160860123
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride?
The IUPAC name of 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride (CID 157332386) is 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride.
What is the SMILES notation for 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride?
The canonical SMILES for 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride is CO.COC(=O)c1cc(C)c(F)cc1[N+](=O)[O-].Cc1cc(C(=O)O)c([N+](=O)[O-])cc1F.O=S(Cl)Cl.
What is the InChIKey of 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride?
The InChIKey is BFLAZRUYWHZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4.C8H6FNO4.CH4O.Cl2OS/c1-5-3-6(9(12)15-2)8(11(13)14)4-7(5)10;1-4-2-5(8(11)12)7(10(13)14)3-6(4)9;1-2;1-4(2)3/h3-4H,1-2H3;2-3H,1H3,(H,11,12);2H,1H3;.
What are the key properties of 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride?
4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride has a molecular weight of 563.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-nitrobenzoic acid;methanol;methyl 4-fluoro-5-methyl-2-nitrobenzoate;thionyl dichloride is sourced from PubChem (CID 157332386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).