ethyl 2-(hydroxymethyl)-3-nitrobenzoate

C10H11NO5 — CID 141366850

IUPACethyl 2-(hydroxymethyl)-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1CO
InChIInChI=1S/C10H11NO5/c1-2-16-10(13)7-4-3-5-9(11(14)15)8(7)6-12/h3-5,12H,2,6H2,1H3
InChIKeyICXNDEWJBVUERE-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-(hydroxymethyl)-3-nitrobenzoate

ethyl 2-(hydroxymethyl)-3-nitrobenzoate (PubChem CID 141366850) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-3-nitrobenzoate
PubChem CID141366850
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-(hydroxymethyl)-3-nitrobenzoate
SMILESCCOC(=O)c1cccc([N+](=O)[O-])c1CO
InChIInChI=1S/C10H11NO5/c1-2-16-10(13)7-4-3-5-9(11(14)15)8(7)6-12/h3-5,12H,2,6H2,1H3
InChIKeyICXNDEWJBVUERE-UHFFFAOYSA-N
XLogP1.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.26
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

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-(2-cyanoethyl)-3-nitrobenzoate
CID 134642501
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2-ethyl-3-nitrobenzoate
CID 21114937
nitro 3-ethyl-2-(hydroxymethyl)benzoate
CID 174717510
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
ethyl 2-(butoxycarbonylamino)-3-nitrobenzoate
CID 69150254
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-3-nitrobenzoate?
The IUPAC name of ethyl 2-(hydroxymethyl)-3-nitrobenzoate (CID 141366850) is ethyl 2-(hydroxymethyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-3-nitrobenzoate is CCOC(=O)c1cccc([N+](=O)[O-])c1CO.
What is the InChIKey of ethyl 2-(hydroxymethyl)-3-nitrobenzoate?
The InChIKey is ICXNDEWJBVUERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-2-16-10(13)7-4-3-5-9(11(14)15)8(7)6-12/h3-5,12H,2,6H2,1H3.
What are the key properties of ethyl 2-(hydroxymethyl)-3-nitrobenzoate?
ethyl 2-(hydroxymethyl)-3-nitrobenzoate has a molecular weight of 225.20 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-3-nitrobenzoate is sourced from PubChem (CID 141366850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).