methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate

C10H8N2O5 — CID 134647579

IUPACmethyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)cc(CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-17-10(14)8-3-6(4-11)2-7(5-13)9(8)12(15)16/h2-3,13H,5H2,1H3
InChIKeyYMYZXSLWOVUPRB-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.75
Rot. Bonds3

About methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate

methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate (PubChem CID 134647579) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
PubChem CID134647579
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Namemethyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)cc(CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-17-10(14)8-3-6(4-11)2-7(5-13)9(8)12(15)16/h2-3,13H,5H2,1H3
InChIKeyYMYZXSLWOVUPRB-UHFFFAOYSA-N
XLogP0.75
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.75
H-Bond Donors ≤ 51
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'}

Analyze methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate?
The IUPAC name of methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate (CID 134647579) is methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate is COC(=O)c1cc(C#N)cc(CO)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate?
The InChIKey is YMYZXSLWOVUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-17-10(14)8-3-6(4-11)2-7(5-13)9(8)12(15)16/h2-3,13H,5H2,1H3.
What are the key properties of methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate?
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate has a molecular weight of 236.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate is sourced from PubChem (CID 134647579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).