ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride

C20H24Cl2N2O10S — CID 159676586

IUPACethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride
SMILESCCO.CCOC(=O)c1cc([N+](=O)[O-])ccc1C.Cc1ccc([N+](=O)[O-])cc1C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C10H11NO4.C8H7NO4.C2H6O.Cl2OS/c1-3-15-10(12)9-6-8(11(13)14)5-4-7(9)2;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-2-3;1-4(2)3/h4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11);3H,2H2,1H3;
InChIKeyMURDJNGFSQCNBM-UHFFFAOYSA-N
MW555.39 g/mol
LogP4.72
Rot. Bonds5

About ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride

ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride (PubChem CID 159676586) has the molecular formula C20H24Cl2N2O10S and a molecular weight of 555.39 g/mol. Its IUPAC name is ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride.

Molecular Properties

Compound Nameethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride
PubChem CID159676586
Molecular FormulaC20H24Cl2N2O10S
Molecular Weight555.39 g/mol
Exact Mass554.05
IUPAC Nameethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride
SMILESCCO.CCOC(=O)c1cc([N+](=O)[O-])ccc1C.Cc1ccc([N+](=O)[O-])cc1C(=O)O.O=S(Cl)Cl
InChIInChI=1S/C10H11NO4.C8H7NO4.C2H6O.Cl2OS/c1-3-15-10(12)9-6-8(11(13)14)5-4-7(9)2;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-2-3;1-4(2)3/h4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11);3H,2H2,1H3;
InChIKeyMURDJNGFSQCNBM-UHFFFAOYSA-N
XLogP4.72
TPSA187.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.39
LogP ≤ 54.72
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'}

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Related Compounds

ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
1,3-thiazol-5-ylmethyl 2-methyl-5-nitrobenzoate
CID 75518281
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
2-(ethoxymethylideneamino)-5-nitrobenzoic acid
CID 142633894

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride?
The IUPAC name of ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride (CID 159676586) is ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride.
What is the SMILES notation for ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride?
The canonical SMILES for ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride is CCO.CCOC(=O)c1cc([N+](=O)[O-])ccc1C.Cc1ccc([N+](=O)[O-])cc1C(=O)O.O=S(Cl)Cl.
What is the InChIKey of ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride?
The InChIKey is MURDJNGFSQCNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C8H7NO4.C2H6O.Cl2OS/c1-3-15-10(12)9-6-8(11(13)14)5-4-7(9)2;1-5-2-3-6(9(12)13)4-7(5)8(10)11;1-2-3;1-4(2)3/h4-6H,3H2,1-2H3;2-4H,1H3,(H,10,11);3H,2H2,1H3;.
What are the key properties of ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride?
ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride has a molecular weight of 555.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride is sourced from PubChem (CID 159676586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).