[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate

C13H8Cl2N2O2 — CID 2782151

IUPAC[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate
SMILESO=C(ON=Cc1cc(Cl)nc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H8Cl2N2O2/c14-11-6-9(7-12(15)17-11)8-16-19-13(18)10-4-2-1-3-5-10/h1-8H
InChIKeyYFCFHXCAFCBTLM-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.58
Rot. Bonds3

About [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate

[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate (PubChem CID 2782151) has the molecular formula C13H8Cl2N2O2 and a molecular weight of 295.13 g/mol. Its IUPAC name is [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate.

Molecular Properties

Compound Name[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate
PubChem CID2782151
Molecular FormulaC13H8Cl2N2O2
Molecular Weight295.13 g/mol
Exact Mass294.00
IUPAC Name[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate
SMILESO=C(ON=Cc1cc(Cl)nc(Cl)c1)c1ccccc1
InChIInChI=1S/C13H8Cl2N2O2/c14-11-6-9(7-12(15)17-11)8-16-19-13(18)10-4-2-1-3-5-10/h1-8H
InChIKeyYFCFHXCAFCBTLM-UHFFFAOYSA-N
XLogP3.58
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(3,5-difluorophenyl)methylideneamino] benzoate
CID 11536244
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
[(E)-benzylideneamino] 4-methoxybenzoate
CID 10634747
[(E)-(2-hydroxyphenyl)methylideneamino] benzoate
CID 135684142
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
[(E)-ethylideneamino] benzoate
CID 59571787
(benzylideneamino) 2,5-dichloropyridine-3-carboxylate
CID 2800464
bis[(E)-(2-hydroxyphenyl)methylideneamino] benzene-1,3-dicarboxylate
CID 177444006
4-benzoyloxyiminobutanoic acid
CID 54486782
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
[(Z)-naphthalen-1-ylmethylideneamino] 4-methoxybenzoate
CID 101383681
[(6-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl)methylideneamino] 4-methylbenzoate
CID 1488122

Frequently Asked Questions

What is the IUPAC name of [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate?
The IUPAC name of [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate (CID 2782151) is [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate.
What is the SMILES notation for [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate?
The canonical SMILES for [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate is O=C(ON=Cc1cc(Cl)nc(Cl)c1)c1ccccc1.
What is the InChIKey of [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate?
The InChIKey is YFCFHXCAFCBTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O2/c14-11-6-9(7-12(15)17-11)8-16-19-13(18)10-4-2-1-3-5-10/h1-8H.
What are the key properties of [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate?
[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate has a molecular weight of 295.13 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate is sourced from PubChem (CID 2782151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).