2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile

C15H12ClN5O — CID 4055638

IUPAC2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
SMILESCn1ncc(Cl)c(C(C#N)c2nc3ccccc3n2C)c1=O
InChIInChI=1S/C15H12ClN5O/c1-20-12-6-4-3-5-11(12)19-14(20)9(7-17)13-10(16)8-18-21(2)15(13)22/h3-6,8-9H,1-2H3
InChIKeyNMWXVDLQFMQGFO-UHFFFAOYSA-N
MW313.75 g/mol
LogP1.98
Rot. Bonds2

About 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile

2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile (PubChem CID 4055638) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
PubChem CID4055638
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
SMILESCn1ncc(Cl)c(C(C#N)c2nc3ccccc3n2C)c1=O
InChIInChI=1S/C15H12ClN5O/c1-20-12-6-4-3-5-11(12)19-14(20)9(7-17)13-10(16)8-18-21(2)15(13)22/h3-6,8-9H,1-2H3
InChIKeyNMWXVDLQFMQGFO-UHFFFAOYSA-N
XLogP1.98
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 40920812
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
CID 40933150
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25333684
(2R)-2-[3-[hydroxy(oxido)amino]-2-pyridinyl]-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 163132389
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
CID 4791990
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile (CID 4055638) is 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile is Cn1ncc(Cl)c(C(C#N)c2nc3ccccc3n2C)c1=O.
What is the InChIKey of 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
The InChIKey is NMWXVDLQFMQGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-20-12-6-4-3-5-11(12)19-14(20)9(7-17)13-10(16)8-18-21(2)15(13)22/h3-6,8-9H,1-2H3.
What are the key properties of 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile?
2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile has a molecular weight of 313.75 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 4055638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).