ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate

C11H15NO5 — CID 143821268

IUPACethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
SMILESCC.COC(=O)c1cc([N+](=O)[O-])c(O)cc1C
InChIInChI=1S/C9H9NO5.C2H6/c1-5-3-8(11)7(10(13)14)4-6(5)9(12)15-2;1-2/h3-4,11H,1-2H3;1-2H3
InChIKeyGFKNLIADMBQIMC-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.42
Rot. Bonds2

About ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate

ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate (PubChem CID 143821268) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Nameethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
PubChem CID143821268
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Nameethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
SMILESCC.COC(=O)c1cc([N+](=O)[O-])c(O)cc1C
InChIInChI=1S/C9H9NO5.C2H6/c1-5-3-8(11)7(10(13)14)4-6(5)9(12)15-2;1-2/h3-4,11H,1-2H3;1-2H3
InChIKeyGFKNLIADMBQIMC-UHFFFAOYSA-N
XLogP2.42
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-(4-hydroxy-2-methyl-5-nitrophenyl)-5-methyl-2-nitrophenol
CID 18172665
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 4-(1-acetylcyclopropyl)oxy-2-methyl-5-nitrobenzoate
CID 58376258
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate?
The IUPAC name of ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate (CID 143821268) is ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate.
What is the SMILES notation for ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate?
The canonical SMILES for ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate is CC.COC(=O)c1cc([N+](=O)[O-])c(O)cc1C.
What is the InChIKey of ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate?
The InChIKey is GFKNLIADMBQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5.C2H6/c1-5-3-8(11)7(10(13)14)4-6(5)9(12)15-2;1-2/h3-4,11H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate?
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate has a molecular weight of 241.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 143821268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).