(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile

C21H15ClN6O3 — CID 40933150

IUPAC(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3ccccc3n2Cc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C21H15ClN6O3/c1-26-21(29)18(22)17(20(25-26)28(30)31)14(11-23)19-24-15-9-5-6-10-16(15)27(19)12-13-7-3-2-4-8-13/h2-10,14H,12H2,1H3/t14-/m0/s1
InChIKeyLIIWCGABZOBWOF-AWEZNQCLSA-N
MW434.84 g/mol
LogP3.40
Rot. Bonds5

About (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile

(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile (PubChem CID 40933150) has the molecular formula C21H15ClN6O3 and a molecular weight of 434.84 g/mol. Its IUPAC name is (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
PubChem CID40933150
Molecular FormulaC21H15ClN6O3
Molecular Weight434.84 g/mol
Exact Mass434.09
IUPAC Name(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3ccccc3n2Cc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C21H15ClN6O3/c1-26-21(29)18(22)17(20(25-26)28(30)31)14(11-23)19-24-15-9-5-6-10-16(15)27(19)12-13-7-3-2-4-8-13/h2-10,14H,12H2,1H3/t14-/m0/s1
InChIKeyLIIWCGABZOBWOF-AWEZNQCLSA-N
XLogP3.40
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-yl)-2-(5-chloro-3-nitro-6-oxo-1-propylpyridazin-4-yl)acetonitrile
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(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
2-(5-chloro-2-methyl-3-oxopyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 4055638
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
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1-benzyl-3-methylquinoxalin-2-one
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(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
(R)-(1-benzylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 7007591
2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 4963176
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
CID 2368748
(2S)-2-(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)-2-(1-methylbenzimidazol-2-yl)acetonitrile
CID 40920812
1-benzyl-3-ethylquinoxalin-2-one
CID 91739681

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
The IUPAC name of (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile (CID 40933150) is (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
The canonical SMILES for (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile is Cn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3ccccc3n2Cc2ccccc2)c(Cl)c1=O.
What is the InChIKey of (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
The InChIKey is LIIWCGABZOBWOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H15ClN6O3/c1-26-21(29)18(22)17(20(25-26)28(30)31)14(11-23)19-24-15-9-5-6-10-16(15)27(19)12-13-7-3-2-4-8-13/h2-10,14H,12H2,1H3/t14-/m0/s1.
What are the key properties of (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile?
(2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile has a molecular weight of 434.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzylbenzimidazol-2-yl)-2-(5-chloro-1-methyl-3-nitro-6-oxopyridazin-4-yl)acetonitrile is sourced from PubChem (CID 40933150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).