ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate

C16H15ClN2O3 — CID 137251974

IUPACethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(/C(Cc2cccc(Cl)c2)=N/O)c1
InChIInChI=1S/C16H15ClN2O3/c1-2-22-16(20)12-6-7-18-14(10-12)15(19-21)9-11-4-3-5-13(17)8-11/h3-8,10,21H,2,9H2,1H3/b19-15+
InChIKeyXFUIPOLUUYEPCM-XDJHFCHBSA-N
MW318.76 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate

ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate (PubChem CID 137251974) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
PubChem CID137251974
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Nameethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(/C(Cc2cccc(Cl)c2)=N/O)c1
InChIInChI=1S/C16H15ClN2O3/c1-2-22-16(20)12-6-7-18-14(10-12)15(19-21)9-11-4-3-5-13(17)8-11/h3-8,10,21H,2,9H2,1H3/b19-15+
InChIKeyXFUIPOLUUYEPCM-XDJHFCHBSA-N
XLogP3.33
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.33
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

ethyl 2-[(E)-C-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
CID 137251926
2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde
CID 137246263
2-N-[2-(3-chlorophenyl)ethyl]-4-N,4-N-diethylpyridine-2,4-dicarboxamide
CID 109088785
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyridine-4-carboxylate
CID 108773589
(3-chlorophenyl)methyl quinoxaline-6-carboxylate
CID 7677097
ethyl 2-[[2-(3-chlorophenyl)acetyl]-methylamino]acetate
CID 60615788
ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
CID 55071448
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
ethyl 3-(aminomethyl)benzoate
CID 15079215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate (CID 137251974) is ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(/C(Cc2cccc(Cl)c2)=N/O)c1.
What is the InChIKey of ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
The InChIKey is XFUIPOLUUYEPCM-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-2-22-16(20)12-6-7-18-14(10-12)15(19-21)9-11-4-3-5-13(17)8-11/h3-8,10,21H,2,9H2,1H3/b19-15+.
What are the key properties of ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate?
ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate is sourced from PubChem (CID 137251974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).