methyl 4-hydroxy-2-nitrobenzoate

C8H7NO5 — CID 21082409

IUPACmethyl 4-hydroxy-2-nitrobenzoate
SMILESCOC(=O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,10H,1H3
InChIKeyXLTVRPYIMBEWNP-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.09
Rot. Bonds2

About methyl 4-hydroxy-2-nitrobenzoate

methyl 4-hydroxy-2-nitrobenzoate (PubChem CID 21082409) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is methyl 4-hydroxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-nitrobenzoate
PubChem CID21082409
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Namemethyl 4-hydroxy-2-nitrobenzoate
SMILESCOC(=O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,10H,1H3
InChIKeyXLTVRPYIMBEWNP-UHFFFAOYSA-N
XLogP1.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-nitrobenzoate?
The IUPAC name of methyl 4-hydroxy-2-nitrobenzoate (CID 21082409) is methyl 4-hydroxy-2-nitrobenzoate.
What is the SMILES notation for methyl 4-hydroxy-2-nitrobenzoate?
The canonical SMILES for methyl 4-hydroxy-2-nitrobenzoate is COC(=O)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-hydroxy-2-nitrobenzoate?
The InChIKey is XLTVRPYIMBEWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,10H,1H3.
What are the key properties of methyl 4-hydroxy-2-nitrobenzoate?
methyl 4-hydroxy-2-nitrobenzoate has a molecular weight of 197.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-nitrobenzoate is sourced from PubChem (CID 21082409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).