prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate

C16H12Cl2N2O3 — CID 3842239

IUPACprop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H12Cl2N2O3/c1-2-8-23-16(22)19-11-6-7-15(21)20(9-11)10-12-13(17)4-3-5-14(12)18/h1,3-7,9H,8,10H2,(H,19,22)
InChIKeyGTBQDNPKLQYVCQ-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.39
Rot. Bonds4

About prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate

prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate (PubChem CID 3842239) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate
PubChem CID3842239
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Nameprop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C16H12Cl2N2O3/c1-2-8-23-16(22)19-11-6-7-15(21)20(9-11)10-12-13(17)4-3-5-14(12)18/h1,3-7,9H,8,10H2,(H,19,22)
InChIKeyGTBQDNPKLQYVCQ-UHFFFAOYSA-N
XLogP3.39
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate?
The IUPAC name of prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate (CID 3842239) is prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate is C#CCOC(=O)Nc1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1.
What is the InChIKey of prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate?
The InChIKey is GTBQDNPKLQYVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c1-2-8-23-16(22)19-11-6-7-15(21)20(9-11)10-12-13(17)4-3-5-14(12)18/h1,3-7,9H,8,10H2,(H,19,22).
What are the key properties of prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate?
prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate has a molecular weight of 351.19 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[1-[(2,6-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 3842239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).