tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate

C11H16ClN5O2 — CID 130284110

IUPACtert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate
SMILES[H]/N=C(\CNC(=O)OC(C)(C)C)n1nc(Cl)cc/c1=N\[H]
InChIInChI=1S/C11H16ClN5O2/c1-11(2,3)19-10(18)15-6-9(14)17-8(13)5-4-7(12)16-17/h4-5,13-14H,6H2,1-3H3,(H,15,18)/b13-8+,14-9+
InChIKeyDYHMZDPGICLABV-UQNWOCKMSA-N
MW285.73 g/mol
LogP1.37
Rot. Bonds2

About tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate

tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate (PubChem CID 130284110) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.73 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate
PubChem CID130284110
Molecular FormulaC11H16ClN5O2
Molecular Weight285.73 g/mol
Exact Mass285.10
IUPAC Nametert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate
SMILES[H]/N=C(\CNC(=O)OC(C)(C)C)n1nc(Cl)cc/c1=N\[H]
InChIInChI=1S/C11H16ClN5O2/c1-11(2,3)19-10(18)15-6-9(14)17-8(13)5-4-7(12)16-17/h4-5,13-14H,6H2,1-3H3,(H,15,18)/b13-8+,14-9+
InChIKeyDYHMZDPGICLABV-UQNWOCKMSA-N
XLogP1.37
TPSA103.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
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tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
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tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate
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3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
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tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
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tert-butyl N-(2-oxo-2-pyrimidin-5-ylethyl)carbamate
CID 138987299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate (CID 130284110) is tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate is [H]/N=C(\CNC(=O)OC(C)(C)C)n1nc(Cl)cc/c1=N\[H].
What is the InChIKey of tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate?
The InChIKey is DYHMZDPGICLABV-UQNWOCKMSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c1-11(2,3)19-10(18)15-6-9(14)17-8(13)5-4-7(12)16-17/h4-5,13-14H,6H2,1-3H3,(H,15,18)/b13-8+,14-9+.
What are the key properties of tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate?
tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate has a molecular weight of 285.73 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate is sourced from PubChem (CID 130284110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).