4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one

C13H12ClN3O2 — CID 100669417

IUPAC4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(Nc2ccc3c(c2)COC3)c(Cl)c1=O
InChIInChI=1S/C13H12ClN3O2/c1-17-13(18)12(14)11(5-15-17)16-10-3-2-8-6-19-7-9(8)4-10/h2-5,16H,6-7H2,1H3
InChIKeyPWFYZSKDWYKPNI-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.21
Rot. Bonds2

About 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one

4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one (PubChem CID 100669417) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one
PubChem CID100669417
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one
SMILESCn1ncc(Nc2ccc3c(c2)COC3)c(Cl)c1=O
InChIInChI=1S/C13H12ClN3O2/c1-17-13(18)12(14)11(5-15-17)16-10-3-2-8-6-19-7-9(8)4-10/h2-5,16H,6-7H2,1H3
InChIKeyPWFYZSKDWYKPNI-UHFFFAOYSA-N
XLogP2.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2S,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 168963012
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 168963074
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5R)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 168963177
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2S,5R)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 168963321
4-Chloro-5-[(3-fluorooxan-3-yl)methylamino]-2-[4-(5-propan-2-yloxolan-2-yl)phenyl]pyridazin-3-one
CID 168963362
4-chloro-5-[(3-fluorooxan-3-yl)methylamino]-2-[4-[(2S,5R)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 169761454
4-chloro-5-[(3-fluorooxan-3-yl)methylamino]-2-[4-[(2R,5R)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 169762026
4-chloro-5-[(3-fluorooxan-3-yl)methylamino]-2-[4-[(2S,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 169762129
4-chloro-5-[(3-fluorooxan-3-yl)methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 169762324
4-Chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one
CID 52679217
4-chloro-2-[4-[(2R,5R)-5-methyloxolan-2-yl]phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963340
4-Chloro-5-(oxan-3-ylmethylamino)-2-[4-(oxolan-2-yl)phenyl]pyridazin-3-one
CID 168963578

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one (CID 100669417) is 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one is Cn1ncc(Nc2ccc3c(c2)COC3)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one?
The InChIKey is PWFYZSKDWYKPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-17-13(18)12(14)11(5-15-17)16-10-3-2-8-6-19-7-9(8)4-10/h2-5,16H,6-7H2,1H3.
What are the key properties of 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one?
4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one has a molecular weight of 277.71 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1,3-dihydro-2-benzofuran-5-ylamino)-2-methylpyridazin-3-one is sourced from PubChem (CID 100669417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).