methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate

C8H7ClN2O3 — CID 135258489

IUPACmethyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C(Cl)=N/O)c1
InChIInChI=1S/C8H7ClN2O3/c1-14-8(12)6-2-5(3-10-4-6)7(9)11-13/h2-4,13H,1H3/b11-7-
InChIKeyORWUFOKUDAGGRH-XFFZJAGNSA-N
MW214.61 g/mol
LogP1.24
Rot. Bonds2

About methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate

methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate (PubChem CID 135258489) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
PubChem CID135258489
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Namemethyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(/C(Cl)=N/O)c1
InChIInChI=1S/C8H7ClN2O3/c1-14-8(12)6-2-5(3-10-4-6)7(9)11-13/h2-4,13H,1H3/b11-7-
InChIKeyORWUFOKUDAGGRH-XFFZJAGNSA-N
XLogP1.24
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
CID 87739837
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
(3Z)-5-chloro-N-hydroxypyridine-3-carboximidoyl chloride
CID 87664008
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-carbamimidoylpyridine-3-carboxylate;hydrochloride
CID 126838265
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 5-propa-1,2-dienylpyridine-3-carboxylate
CID 134856022
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate (CID 135258489) is methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate is COC(=O)c1cncc(/C(Cl)=N/O)c1.
What is the InChIKey of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate?
The InChIKey is ORWUFOKUDAGGRH-XFFZJAGNSA-N. The full InChI is InChI=1S/C8H7ClN2O3/c1-14-8(12)6-2-5(3-10-4-6)7(9)11-13/h2-4,13H,1H3/b11-7-.
What are the key properties of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate?
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate has a molecular weight of 214.61 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate is sourced from PubChem (CID 135258489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).