5-chloro-4-methoxy-2-propan-2-ylbenzonitrile

C11H12ClNO — CID 117299631

IUPAC5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
SMILESCOc1cc(C(C)C)c(C#N)cc1Cl
InChIInChI=1S/C11H12ClNO/c1-7(2)9-5-11(14-3)10(12)4-8(9)6-13/h4-5,7H,1-3H3
InChIKeyMNLNFOTXQVLJIJ-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.34
Rot. Bonds2

About 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile

5-chloro-4-methoxy-2-propan-2-ylbenzonitrile (PubChem CID 117299631) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
PubChem CID117299631
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
SMILESCOc1cc(C(C)C)c(C#N)cc1Cl
InChIInChI=1S/C11H12ClNO/c1-7(2)9-5-11(14-3)10(12)4-8(9)6-13/h4-5,7H,1-3H3
InChIKeyMNLNFOTXQVLJIJ-UHFFFAOYSA-N
XLogP3.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)sulfanyl-3,3-bis(dimethylamino)propanenitrile
CID 130436008
N-[1-(5-chloro-4-methoxy-2-propan-2-ylphenyl)ethyl]propan-2-amine
CID 70851885
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
N-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]propan-2-amine
CID 70849705
2-(5-chloro-4-methoxy-2-propan-2-ylphenyl)-2-methylpropan-1-ol
CID 117395472
2-amino-5-chloro-4-propan-2-yloxybenzonitrile
CID 20506444
(5-chloro-2,4-dimethoxyphenyl)cyanamide
CID 62483892
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile (CID 117299631) is 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile is COc1cc(C(C)C)c(C#N)cc1Cl.
What is the InChIKey of 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile?
The InChIKey is MNLNFOTXQVLJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7(2)9-5-11(14-3)10(12)4-8(9)6-13/h4-5,7H,1-3H3.
What are the key properties of 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile?
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile has a molecular weight of 209.68 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 117299631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).