5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one

C12H18ClN3O2 — CID 80746632

IUPAC5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2CCCCC2CO)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-11-10(6-15-16-12(11)18)14-5-8-3-1-2-4-9(8)7-17/h6,8-9,17H,1-5,7H2,(H2,14,16,18)
InChIKeyPUEJDUINOCBLGG-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.63
Rot. Bonds4

About 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one (PubChem CID 80746632) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one
PubChem CID80746632
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2CCCCC2CO)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-11-10(6-15-16-12(11)18)14-5-8-3-1-2-4-9(8)7-17/h6,8-9,17H,1-5,7H2,(H2,14,16,18)
InChIKeyPUEJDUINOCBLGG-UHFFFAOYSA-N
XLogP1.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(2-methylcyclohexyl)methylamino]-1H-pyridazin-6-one
CID 78974611
5-chloro-4-[(2-hydroxycyclohexyl)methylamino]-1H-pyridazin-6-one
CID 79003228
5-chloro-4-[(2-ethyl-4-hydroxybutyl)amino]-1H-pyridazin-6-one
CID 80345547
5-chloro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyridazin-6-one
CID 80746544
5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyridazin-6-one
CID 80747341
5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyridazin-6-one
CID 80747439
5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyridazin-6-one
CID 80747523
5-chloro-4-[(1-hydroxycyclohexyl)methylamino]-1H-pyridazin-6-one
CID 80747624
5-chloro-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyridazin-6-one
CID 103703382
4-Chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-methylpyridazin-3-one
CID 103703506
5-chloro-4-[2-(2-hydroxyethyl)pentylamino]-1H-pyridazin-6-one
CID 103705078
4-Chloro-2-ethyl-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
CID 106115643

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one (CID 80746632) is 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one is O=c1[nH]ncc(NCC2CCCCC2CO)c1Cl.
What is the InChIKey of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one?
The InChIKey is PUEJDUINOCBLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-11-10(6-15-16-12(11)18)14-5-8-3-1-2-4-9(8)7-17/h6,8-9,17H,1-5,7H2,(H2,14,16,18).
What are the key properties of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one has a molecular weight of 271.75 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 80746632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).