5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate

C12H13N3O2 — CID 139078518

IUPAC5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate
SMILESCc1ccc(N)[nH+]c1.O=C([O-])c1cccnc1
InChIInChI=1S/C6H8N2.C6H5NO2/c1-5-2-3-6(7)8-4-5;8-6(9)5-2-1-3-7-4-5/h2-4H,1H3,(H2,7,8);1-4H,(H,8,9)
InChIKeyJDPQEMGFZXAVGV-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.16
Rot. Bonds1

About 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate

5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate (PubChem CID 139078518) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate.

Molecular Properties

Compound Name5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate
PubChem CID139078518
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate
SMILESCc1ccc(N)[nH+]c1.O=C([O-])c1cccnc1
InChIInChI=1S/C6H8N2.C6H5NO2/c1-5-2-3-6(7)8-4-5;8-6(9)5-2-1-3-7-4-5/h2-4H,1H3,(H2,7,8);1-4H,(H,8,9)
InChIKeyJDPQEMGFZXAVGV-UHFFFAOYSA-N
XLogP-0.16
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-ethyl-6-methylpyridin-1-ium-3-ol;pyridine-3-carboxylate
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[(2R)-2-carboxybutan-2-yl]azanium;pyridine-3-carboxylate
CID 169075412
CID 175154223
CID 175154223
methane;pyridine-3-carboxamide
CID 19390506
1-pyridin-3-ylethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate?
The IUPAC name of 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate (CID 139078518) is 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate.
What is the SMILES notation for 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate?
The canonical SMILES for 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate is Cc1ccc(N)[nH+]c1.O=C([O-])c1cccnc1.
What is the InChIKey of 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate?
The InChIKey is JDPQEMGFZXAVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C6H5NO2/c1-5-2-3-6(7)8-4-5;8-6(9)5-2-1-3-7-4-5/h2-4H,1H3,(H2,7,8);1-4H,(H,8,9).
What are the key properties of 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate?
5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyridin-1-ium-2-amine;pyridine-3-carboxylate is sourced from PubChem (CID 139078518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).