tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate

C16H22ClN3O2 — CID 166957568

IUPACtert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC=C(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20(4)12-7-5-11(6-8-12)13-9-10-14(17)19-18-13/h5,9-10,12H,6-8H2,1-4H3
InChIKeyMWMRQSYVDDOQJD-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate

tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate (PubChem CID 166957568) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
PubChem CID166957568
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Nametert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC=C(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20(4)12-7-5-11(6-8-12)13-9-10-14(17)19-18-13/h5,9-10,12H,6-8H2,1-4H3
InChIKeyMWMRQSYVDDOQJD-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate (CID 166957568) is tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CC=C(c2ccc(Cl)nn2)CC1.
What is the InChIKey of tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
The InChIKey is MWMRQSYVDDOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20(4)12-7-5-11(6-8-12)13-9-10-14(17)19-18-13/h5,9-10,12H,6-8H2,1-4H3.
What are the key properties of tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate has a molecular weight of 323.82 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-chloropyridazin-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate is sourced from PubChem (CID 166957568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).