tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate

C10H14ClN3O3 — CID 169128766

IUPACtert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3/c1-10(2,3)17-9(16)12-4-6-5-13-14-8(15)7(6)11/h5H,4H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyBDVPBGSJTNHHFR-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate

tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate (PubChem CID 169128766) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate
PubChem CID169128766
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Nametert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3/c1-10(2,3)17-9(16)12-4-6-5-13-14-8(15)7(6)11/h5H,4H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyBDVPBGSJTNHHFR-UHFFFAOYSA-N
XLogP1.45
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135396493
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tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
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tert-butyl N-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]methyl]carbamate
CID 103695436
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
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methyl 2-chloro-6-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 89467468
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[4-[(pentylamino)methyl]-1H-pyrazol-5-yl]carbamate
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tert-butyl N-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]phenyl]carbamate
CID 103818455
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[(4-methyl-6-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 102545706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate (CID 169128766) is tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cn[nH]c(=O)c1Cl.
What is the InChIKey of tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate?
The InChIKey is BDVPBGSJTNHHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-10(2,3)17-9(16)12-4-6-5-13-14-8(15)7(6)11/h5H,4H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate?
tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate has a molecular weight of 259.69 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-chloro-6-oxo-1H-pyridazin-4-yl)methyl]carbamate is sourced from PubChem (CID 169128766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).