tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate

C12H16Cl2N2O3 — CID 86634701

IUPACtert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
SMILESCON(Cc1cnc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16Cl2N2O3/c1-12(2,3)19-11(17)16(18-4)7-8-5-9(13)10(14)15-6-8/h5-6H,7H2,1-4H3
InChIKeyZNSVIZRIZCEXCJ-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate

tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate (PubChem CID 86634701) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
PubChem CID86634701
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Nametert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate
SMILESCON(Cc1cnc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H16Cl2N2O3/c1-12(2,3)19-11(17)16(18-4)7-8-5-9(13)10(14)15-6-8/h5-6H,7H2,1-4H3
InChIKeyZNSVIZRIZCEXCJ-UHFFFAOYSA-N
XLogP3.69
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-N-[(2-methylpropan-2-yl)oxy]pyridine-3-carboxamide
CID 82723834
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-[1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-N-ethylcarbamate
CID 163278312
tert-butyl N-[1-(5,6-dichloro-3-pyridinyl)pyrrolidin-2-yl]-N-methylcarbamate
CID 90765930
5,6-dichloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631233
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
2-[4-(5,6-dichloro-3-pyridinyl)butoxy]propan-2-ol
CID 123769341
CID 158860018
CID 158860018
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate
CID 175372479
2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate?
The IUPAC name of tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate (CID 86634701) is tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate.
What is the SMILES notation for tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate?
The canonical SMILES for tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate is CON(Cc1cnc(Cl)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate?
The InChIKey is ZNSVIZRIZCEXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-12(2,3)19-11(17)16(18-4)7-8-5-9(13)10(14)15-6-8/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate?
tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate has a molecular weight of 307.18 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5,6-dichloro-3-pyridinyl)methyl]-N-methoxycarbamate is sourced from PubChem (CID 86634701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).