tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate

C14H20BrN3O2 — CID 163382772

IUPACtert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)nn1)CC1CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18(8-10-4-5-10)9-11-6-7-12(15)17-16-11/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyCMHLLVNRTQPXHK-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate

tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 163382772) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
PubChem CID163382772
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)nn1)CC1CC1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18(8-10-4-5-10)9-11-6-7-12(15)17-16-11/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyCMHLLVNRTQPXHK-UHFFFAOYSA-N
XLogP3.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate?
The IUPAC name of tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate (CID 163382772) is tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Br)nn1)CC1CC1.
What is the InChIKey of tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate?
The InChIKey is CMHLLVNRTQPXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18(8-10-4-5-10)9-11-6-7-12(15)17-16-11/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate?
tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 342.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 163382772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).