3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile

C18H14ClNO2 — CID 39078825

IUPAC3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile
SMILESC[C@@H]1CC(=O)c2c(OCc3cccc(C#N)c3)ccc(Cl)c21
InChIInChI=1S/C18H14ClNO2/c1-11-7-15(21)18-16(6-5-14(19)17(11)18)22-10-13-4-2-3-12(8-13)9-20/h2-6,8,11H,7,10H2,1H3/t11-/m1/s1
InChIKeySRJOTXYUFXQFKZ-LLVKDONJSA-N
MW311.77 g/mol
LogP4.48
Rot. Bonds3

About 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile

3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile (PubChem CID 39078825) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile
PubChem CID39078825
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile
SMILESC[C@@H]1CC(=O)c2c(OCc3cccc(C#N)c3)ccc(Cl)c21
InChIInChI=1S/C18H14ClNO2/c1-11-7-15(21)18-16(6-5-14(19)17(11)18)22-10-13-4-2-3-12(8-13)9-20/h2-6,8,11H,7,10H2,1H3/t11-/m1/s1
InChIKeySRJOTXYUFXQFKZ-LLVKDONJSA-N
XLogP4.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60711872
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3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
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3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
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3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
CID 97212911
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
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CID 115955877

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile (CID 39078825) is 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile is C[C@@H]1CC(=O)c2c(OCc3cccc(C#N)c3)ccc(Cl)c21.
What is the InChIKey of 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile?
The InChIKey is SRJOTXYUFXQFKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-11-7-15(21)18-16(6-5-14(19)17(11)18)22-10-13-4-2-3-12(8-13)9-20/h2-6,8,11H,7,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile?
3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile has a molecular weight of 311.77 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 39078825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).