2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate

C9H13ClN4O4 — CID 114441285

IUPAC2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C9H13ClN4O4/c10-7-6(12-1-4-18-9(11)17)5-13-14(2-3-15)8(7)16/h5,12,15H,1-4H2,(H2,11,17)
InChIKeyFKJPPGOXNCBNKW-UHFFFAOYSA-N
MW276.68 g/mol
LogP-0.60
Rot. Bonds6

About 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate

2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate (PubChem CID 114441285) has the molecular formula C9H13ClN4O4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
PubChem CID114441285
Molecular FormulaC9H13ClN4O4
Molecular Weight276.68 g/mol
Exact Mass276.06
IUPAC Name2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C9H13ClN4O4/c10-7-6(12-1-4-18-9(11)17)5-13-14(2-3-15)8(7)16/h5,12,15H,1-4H2,(H2,11,17)
InChIKeyFKJPPGOXNCBNKW-UHFFFAOYSA-N
XLogP-0.60
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]ethyl carbamate
CID 114441286
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267
2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]acetamide
CID 114431801
4-chloro-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 106311130
5-(3-aminobutylamino)-4-chloro-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444841
4-chloro-2-(2-hydroxyethyl)-5-(3-propoxypropylamino)pyridazin-3-one
CID 114441017
5-(3-butoxypropylamino)-4-chloro-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442428
4-chloro-5-[2-(4-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435208
4-chloro-5-(2-cyclohexylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434041
2-[2-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]ethoxy]acetamide
CID 106239358
2-butyl-4-chloro-5-(2-hydroxyethylamino)pyridazin-3-one
CID 114432696
4-chloro-2-(2-hydroxyethyl)-5-[2-(1,3-thiazol-2-yl)ethylamino]pyridazin-3-one
CID 114437671

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?
The IUPAC name of 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate (CID 114441285) is 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?
The canonical SMILES for 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate is NC(=O)OCCNc1cnn(CCO)c(=O)c1Cl.
What is the InChIKey of 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?
The InChIKey is FKJPPGOXNCBNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O4/c10-7-6(12-1-4-18-9(11)17)5-13-14(2-3-15)8(7)16/h5,12,15H,1-4H2,(H2,11,17).
What are the key properties of 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate?
2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate has a molecular weight of 276.68 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate is sourced from PubChem (CID 114441285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).