methyl 3-(hydroxymethyl)-5-nitrobenzoate

C9H9NO5 — CID 10703703

IUPACmethyl 3-(hydroxymethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c1-15-9(12)7-2-6(5-11)3-8(4-7)10(13)14/h2-4,11H,5H2,1H3
InChIKeyNNMLFVLQJJIINL-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.87
Rot. Bonds3

About methyl 3-(hydroxymethyl)-5-nitrobenzoate

methyl 3-(hydroxymethyl)-5-nitrobenzoate (PubChem CID 10703703) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-5-nitrobenzoate
PubChem CID10703703
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl 3-(hydroxymethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO5/c1-15-9(12)7-2-6(5-11)3-8(4-7)10(13)14/h2-4,11H,5H2,1H3
InChIKeyNNMLFVLQJJIINL-UHFFFAOYSA-N
XLogP0.87
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.87
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

[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
CID 169384704
methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
CID 113326121
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
CID 57465046
CID 57465046
(3-methyl-5-nitrophenyl)methanol
CID 14033015
potassium trifluoro-(3-methoxycarbonyl-5-nitrophenyl)boranuide
CID 44717221
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(hydroxymethyl)-5-nitrobenzoate (CID 10703703) is methyl 3-(hydroxymethyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(hydroxymethyl)-5-nitrobenzoate is COC(=O)c1cc(CO)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(hydroxymethyl)-5-nitrobenzoate?
The InChIKey is NNMLFVLQJJIINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-15-9(12)7-2-6(5-11)3-8(4-7)10(13)14/h2-4,11H,5H2,1H3.
What are the key properties of methyl 3-(hydroxymethyl)-5-nitrobenzoate?
methyl 3-(hydroxymethyl)-5-nitrobenzoate has a molecular weight of 211.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-5-nitrobenzoate is sourced from PubChem (CID 10703703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).