[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid

C13H12ClN3O3 — CID 123666697

IUPAC[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)c1cc(Cl)n[nH]c1=O
InChIInChI=1S/C13H12ClN3O3/c14-11-7-9(12(18)17-16-11)10(15-13(19)20)6-8-4-2-1-3-5-8/h1-5,7,10,15H,6H2,(H,17,18)(H,19,20)
InChIKeyGUTMJOKRXQXDDH-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.97
Rot. Bonds4

About [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid

[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid (PubChem CID 123666697) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid
PubChem CID123666697
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)NC(Cc1ccccc1)c1cc(Cl)n[nH]c1=O
InChIInChI=1S/C13H12ClN3O3/c14-11-7-9(12(18)17-16-11)10(15-13(19)20)6-8-4-2-1-3-5-8/h1-5,7,10,15H,6H2,(H,17,18)(H,19,20)
InChIKeyGUTMJOKRXQXDDH-UHFFFAOYSA-N
XLogP1.97
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid?
The IUPAC name of [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid (CID 123666697) is [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid.
What is the SMILES notation for [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid?
The canonical SMILES for [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid is O=C(O)NC(Cc1ccccc1)c1cc(Cl)n[nH]c1=O.
What is the InChIKey of [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid?
The InChIKey is GUTMJOKRXQXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-11-7-9(12(18)17-16-11)10(15-13(19)20)6-8-4-2-1-3-5-8/h1-5,7,10,15H,6H2,(H,17,18)(H,19,20).
What are the key properties of [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid?
[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid has a molecular weight of 293.71 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 123666697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).