3-(hydroxymethyl)-5-(methylamino)benzoate

C9H10NO3- — CID 59100181

IUPAC3-(hydroxymethyl)-5-(methylamino)benzoate
SMILESCNc1cc(CO)cc(C(=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-10-8-3-6(5-11)2-7(4-8)9(12)13/h2-4,10-11H,5H2,1H3,(H,12,13)/p-1
InChIKeyMXMXMJXNQYLVSC-UHFFFAOYSA-M
MW180.18 g/mol
LogP-0.42
Rot. Bonds3

About 3-(hydroxymethyl)-5-(methylamino)benzoate

3-(hydroxymethyl)-5-(methylamino)benzoate (PubChem CID 59100181) has the molecular formula C9H10NO3- and a molecular weight of 180.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-(methylamino)benzoate.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-(methylamino)benzoate
PubChem CID59100181
Molecular FormulaC9H10NO3-
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name3-(hydroxymethyl)-5-(methylamino)benzoate
SMILESCNc1cc(CO)cc(C(=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-10-8-3-6(5-11)2-7(4-8)9(12)13/h2-4,10-11H,5H2,1H3,(H,12,13)/p-1
InChIKeyMXMXMJXNQYLVSC-UHFFFAOYSA-M
XLogP-0.42
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-(methylamino)benzoate?
The IUPAC name of 3-(hydroxymethyl)-5-(methylamino)benzoate (CID 59100181) is 3-(hydroxymethyl)-5-(methylamino)benzoate.
What is the SMILES notation for 3-(hydroxymethyl)-5-(methylamino)benzoate?
The canonical SMILES for 3-(hydroxymethyl)-5-(methylamino)benzoate is CNc1cc(CO)cc(C(=O)[O-])c1.
What is the InChIKey of 3-(hydroxymethyl)-5-(methylamino)benzoate?
The InChIKey is MXMXMJXNQYLVSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO3/c1-10-8-3-6(5-11)2-7(4-8)9(12)13/h2-4,10-11H,5H2,1H3,(H,12,13)/p-1.
What are the key properties of 3-(hydroxymethyl)-5-(methylamino)benzoate?
3-(hydroxymethyl)-5-(methylamino)benzoate has a molecular weight of 180.18 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-(methylamino)benzoate is sourced from PubChem (CID 59100181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).