benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate

C14H14ClN3O2 — CID 26370266

IUPACbenzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccc(Cl)nn1
InChIInChI=1S/C14H14ClN3O2/c1-10(12-7-8-13(15)18-17-12)16-14(19)20-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyCNPYEQCURFURAL-JTQLQIEISA-N
MW291.74 g/mol
LogP3.12
Rot. Bonds4

About benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate

benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate (PubChem CID 26370266) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate
PubChem CID26370266
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Namebenzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)c1ccc(Cl)nn1
InChIInChI=1S/C14H14ClN3O2/c1-10(12-7-8-13(15)18-17-12)16-14(19)20-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyCNPYEQCURFURAL-JTQLQIEISA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
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benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
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CID 11701995

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate (CID 26370266) is benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate is C[C@H](NC(=O)OCc1ccccc1)c1ccc(Cl)nn1.
What is the InChIKey of benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate?
The InChIKey is CNPYEQCURFURAL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-10(12-7-8-13(15)18-17-12)16-14(19)20-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate?
benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate has a molecular weight of 291.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate is sourced from PubChem (CID 26370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).