2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid

C12H16N2O3 — CID 115455529

IUPAC2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(NCC2(CO)CC2)n1
InChIInChI=1S/C12H16N2O3/c1-8-2-3-9(11(16)17)10(14-8)13-6-12(7-15)4-5-12/h2-3,15H,4-7H2,1H3,(H,13,14)(H,16,17)
InChIKeyJHRREAHPMJPSDU-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds5

About 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid

2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid (PubChem CID 115455529) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid
PubChem CID115455529
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(NCC2(CO)CC2)n1
InChIInChI=1S/C12H16N2O3/c1-8-2-3-9(11(16)17)10(14-8)13-6-12(7-15)4-5-12/h2-3,15H,4-7H2,1H3,(H,13,14)(H,16,17)
InChIKeyJHRREAHPMJPSDU-UHFFFAOYSA-N
XLogP1.27
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid (CID 115455529) is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(NCC2(CO)CC2)n1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is JHRREAHPMJPSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-2-3-9(11(16)17)10(14-8)13-6-12(7-15)4-5-12/h2-3,15H,4-7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid?
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 115455529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).