3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate

C16H11ClN2O3 — CID 168932279

IUPAC3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate
SMILESO=C(OCC#Cc1cnc(Cl)cc1C=NO)c1ccccc1
InChIInChI=1S/C16H11ClN2O3/c17-15-9-14(11-19-21)13(10-18-15)7-4-8-22-16(20)12-5-2-1-3-6-12/h1-3,5-6,9-11,21H,8H2
InChIKeySEPOQSHXGYAKOA-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.75
Rot. Bonds3

About 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate

3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate (PubChem CID 168932279) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate.

Molecular Properties

Compound Name3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate
PubChem CID168932279
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate
SMILESO=C(OCC#Cc1cnc(Cl)cc1C=NO)c1ccccc1
InChIInChI=1S/C16H11ClN2O3/c17-15-9-14(11-19-21)13(10-18-15)7-4-8-22-16(20)12-5-2-1-3-6-12/h1-3,5-6,9-11,21H,8H2
InChIKeySEPOQSHXGYAKOA-UHFFFAOYSA-N
XLogP2.75
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)prop-2-ynyl 5-amino-6-chloropyridine-3-carboxylate
CID 75396248
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
CID 132505605
3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
CID 162397607
N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine
CID 142560335
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
[(2,6-dichloro-4-pyridinyl)methylideneamino] benzoate
CID 2782151
(2,5-dichloro-4-pyridinyl)-phenylmethanone
CID 6421230
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(NZ)-N-[(6-chloro-3-pyridinyl)methylidene]hydroxylamine
CID 55279774

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate?
The IUPAC name of 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate (CID 168932279) is 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate.
What is the SMILES notation for 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate?
The canonical SMILES for 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate is O=C(OCC#Cc1cnc(Cl)cc1C=NO)c1ccccc1.
What is the InChIKey of 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate?
The InChIKey is SEPOQSHXGYAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-15-9-14(11-19-21)13(10-18-15)7-4-8-22-16(20)12-5-2-1-3-6-12/h1-3,5-6,9-11,21H,8H2.
What are the key properties of 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate?
3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate has a molecular weight of 314.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-(hydroxyiminomethyl)-3-pyridinyl]prop-2-ynyl benzoate is sourced from PubChem (CID 168932279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).