methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate

C10H11NO6 — CID 165176780

IUPACmethyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
SMILESCOC(=O)c1cc(CO)c([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C10H11NO6/c1-17-10(14)6-2-7(4-12)9(11(15)16)8(3-6)5-13/h2-3,12-13H,4-5H2,1H3
InChIKeyMUEGVYARUGWCRU-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.37
Rot. Bonds4

About methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate

methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate (PubChem CID 165176780) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
PubChem CID165176780
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Namemethyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
SMILESCOC(=O)c1cc(CO)c([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C10H11NO6/c1-17-10(14)6-2-7(4-12)9(11(15)16)8(3-6)5-13/h2-3,12-13H,4-5H2,1H3
InChIKeyMUEGVYARUGWCRU-UHFFFAOYSA-N
XLogP0.37
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345
methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 4-chloro-3-nitro-5-propylbenzoate
CID 70463699
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
CID 67562567

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate?
The IUPAC name of methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate (CID 165176780) is methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate.
What is the SMILES notation for methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate?
The canonical SMILES for methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate is COC(=O)c1cc(CO)c([N+](=O)[O-])c(CO)c1.
What is the InChIKey of methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate?
The InChIKey is MUEGVYARUGWCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-17-10(14)6-2-7(4-12)9(11(15)16)8(3-6)5-13/h2-3,12-13H,4-5H2,1H3.
What are the key properties of methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate?
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate has a molecular weight of 241.20 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate is sourced from PubChem (CID 165176780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).