4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate

C8H12N2O2 — CID 11205997

IUPAC4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILESCc1ncc(CO)c(C[NH3+])c1[O-]
InChIInChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
InChIKeyNHZMQXZHNVQTQA-UHFFFAOYSA-N
MW168.20 g/mol
LogP-1.30
Rot. Bonds2

About 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate

4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate (PubChem CID 11205997) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate.

Molecular Properties

Compound Name4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate
PubChem CID11205997
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILESCc1ncc(CO)c(C[NH3+])c1[O-]
InChIInChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
InChIKeyNHZMQXZHNVQTQA-UHFFFAOYSA-N
XLogP-1.30
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The IUPAC name of 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate (CID 11205997) is 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate.
What is the SMILES notation for 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The canonical SMILES for 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate is Cc1ncc(CO)c(C[NH3+])c1[O-].
What is the InChIKey of 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The InChIKey is NHZMQXZHNVQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3.
What are the key properties of 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate?
4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate has a molecular weight of 168.20 g/mol, XLogP of -1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azaniumylmethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olate is sourced from PubChem (CID 11205997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).