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

C14H11ClN2O2 — CID 137246263

IUPAC2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde
SMILESO=Cc1ccnc(/C(Cc2cccc(Cl)c2)=N/O)c1
InChIInChI=1S/C14H11ClN2O2/c15-12-3-1-2-10(6-12)7-14(17-19)13-8-11(9-18)4-5-16-13/h1-6,8-9,19H,7H2/b17-14+
InChIKeyIMSAUWDXYJFQSZ-SAPNQHFASA-N
MW274.71 g/mol
LogP2.97
Rot. Bonds4

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

2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde (PubChem CID 137246263) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde
PubChem CID137246263
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde
SMILESO=Cc1ccnc(/C(Cc2cccc(Cl)c2)=N/O)c1
InChIInChI=1S/C14H11ClN2O2/c15-12-3-1-2-10(6-12)7-14(17-19)13-8-11(9-18)4-5-16-13/h1-6,8-9,19H,7H2/b17-14+
InChIKeyIMSAUWDXYJFQSZ-SAPNQHFASA-N
XLogP2.97
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylate
CID 137251974
2-(3-chlorophenyl)-N'-hydroxyethanimidamide
CID 16775239
2-(3-chlorophenyl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 90766440
4-chloro-N-[(3-chlorophenyl)methyl]pyridine-2-carboxamide
CID 9401789
5-[(3-chlorophenyl)methyl]pyridine-3-carbaldehyde
CID 96599345
1-(3-chlorophenyl)propan-2-one
CID 2734097
3-[(3-chlorophenyl)methoxymethyl]-4-methoxybenzaldehyde
CID 65126517
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
2-(3-chlorophenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
CID 58349292
4-[(3-chlorophenyl)methylamino]pyridine-2-carboxylic acid
CID 62533427
6-[(3-chlorophenyl)methyl-methylamino]pyridine-3-carbaldehyde
CID 80638202
2-(3-chlorophenyl)-N-pyrazin-2-ylacetamide
CID 127120451

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde?
The IUPAC name of 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde (CID 137246263) is 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde?
The canonical SMILES for 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde is O=Cc1ccnc(/C(Cc2cccc(Cl)c2)=N/O)c1.
What is the InChIKey of 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde?
The InChIKey is IMSAUWDXYJFQSZ-SAPNQHFASA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-12-3-1-2-10(6-12)7-14(17-19)13-8-11(9-18)4-5-16-13/h1-6,8-9,19H,7H2/b17-14+.
What are the key properties of 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde?
2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde has a molecular weight of 274.71 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-[(3-chlorophenyl)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 137246263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).