nitro 3-ethyl-2-(hydroxymethyl)benzoate

C10H11NO5 — CID 174717510

IUPACnitro 3-ethyl-2-(hydroxymethyl)benzoate
SMILESCCc1cccc(C(=O)O[N+](=O)[O-])c1CO
InChIInChI=1S/C10H11NO5/c1-2-7-4-3-5-8(9(7)6-12)10(13)16-11(14)15/h3-5,12H,2,6H2,1H3
InChIKeyRICVWYYEKZLSBC-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.09
Rot. Bonds4

About nitro 3-ethyl-2-(hydroxymethyl)benzoate

nitro 3-ethyl-2-(hydroxymethyl)benzoate (PubChem CID 174717510) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is nitro 3-ethyl-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namenitro 3-ethyl-2-(hydroxymethyl)benzoate
PubChem CID174717510
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namenitro 3-ethyl-2-(hydroxymethyl)benzoate
SMILESCCc1cccc(C(=O)O[N+](=O)[O-])c1CO
InChIInChI=1S/C10H11NO5/c1-2-7-4-3-5-8(9(7)6-12)10(13)16-11(14)15/h3-5,12H,2,6H2,1H3
InChIKeyRICVWYYEKZLSBC-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
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

nitro 2-carbonochloridoyl-3-ethylbenzoate
CID 174639850
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate
CID 174651776
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
calcium;hydride;nitro naphthalene-1-carboxylate
CID 174900820
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
(2-ethyl-6-methylphenyl)methanol
CID 52987948
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
2-ethyl-3-nitrobenzoate
CID 21114937
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
2,3-diethylbenzamide;hydrofluoride
CID 175203586

Frequently Asked Questions

What is the IUPAC name of nitro 3-ethyl-2-(hydroxymethyl)benzoate?
The IUPAC name of nitro 3-ethyl-2-(hydroxymethyl)benzoate (CID 174717510) is nitro 3-ethyl-2-(hydroxymethyl)benzoate.
What is the SMILES notation for nitro 3-ethyl-2-(hydroxymethyl)benzoate?
The canonical SMILES for nitro 3-ethyl-2-(hydroxymethyl)benzoate is CCc1cccc(C(=O)O[N+](=O)[O-])c1CO.
What is the InChIKey of nitro 3-ethyl-2-(hydroxymethyl)benzoate?
The InChIKey is RICVWYYEKZLSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-2-7-4-3-5-8(9(7)6-12)10(13)16-11(14)15/h3-5,12H,2,6H2,1H3.
What are the key properties of nitro 3-ethyl-2-(hydroxymethyl)benzoate?
nitro 3-ethyl-2-(hydroxymethyl)benzoate has a molecular weight of 225.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 3-ethyl-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 174717510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).