methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride

C8H10ClN3O2 — CID 126838265

IUPACmethyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1cncc(C(=O)OC)c1
InChIInChI=1S/C8H9N3O2.ClH/c1-13-8(12)6-2-5(7(9)10)3-11-4-6;/h2-4H,1H3,(H3,9,10);1H
InChIKeyCPFXCPGXLOWKDB-UHFFFAOYSA-N
MW215.64 g/mol
LogP0.57
Rot. Bonds2

About methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride

methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride (PubChem CID 126838265) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride
PubChem CID126838265
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Namemethyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1cncc(C(=O)OC)c1
InChIInChI=1S/C8H9N3O2.ClH/c1-13-8(12)6-2-5(7(9)10)3-11-4-6;/h2-4H,1H3,(H3,9,10);1H
InChIKeyCPFXCPGXLOWKDB-UHFFFAOYSA-N
XLogP0.57
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
5-iodopyridine-3-carboximidamide
CID 74892022
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
CID 135258489
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
methyl 4-carbamimidoyl-3-hydroxybenzoate
CID 136830223
methyl 5-(3-aminoprop-1-ynyl)pyridine-3-carboxylate;hydrochloride
CID 163333350
methyl 5-methylsulfinylpyridine-3-carboxylate
CID 142057010
methyl 5-methylsulfonylpyridine-3-carboxylate
CID 23436925
methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
CID 124637785
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 5-propa-1,2-dienylpyridine-3-carboxylate
CID 134856022

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride (CID 126838265) is methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1cncc(C(=O)OC)c1.
What is the InChIKey of methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride?
The InChIKey is CPFXCPGXLOWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2.ClH/c1-13-8(12)6-2-5(7(9)10)3-11-4-6;/h2-4H,1H3,(H3,9,10);1H.
What are the key properties of methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride?
methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride has a molecular weight of 215.64 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamimidoylpyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 126838265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).