(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate

C11H10ClNO3 — CID 142789071

IUPAC(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate
SMILESCOc1c(Cl)c(OC(C)=O)cc(C)c1C#N
InChIInChI=1S/C11H10ClNO3/c1-6-4-9(16-7(2)14)10(12)11(15-3)8(6)5-13/h4H,1-3H3
InChIKeyYXFFRPDTMLSVRQ-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.45
Rot. Bonds2

About (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate

(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate (PubChem CID 142789071) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate
PubChem CID142789071
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate
SMILESCOc1c(Cl)c(OC(C)=O)cc(C)c1C#N
InChIInChI=1S/C11H10ClNO3/c1-6-4-9(16-7(2)14)10(12)11(15-3)8(6)5-13/h4H,1-3H3
InChIKeyYXFFRPDTMLSVRQ-UHFFFAOYSA-N
XLogP2.45
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,3-dimethoxy-6-methylbenzonitrile
CID 117302239
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
3,6-dichloro-4-(2,5-dimethylphenoxy)-5-methoxybenzene-1,2-dicarbonitrile
CID 155755522
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate?
The IUPAC name of (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate (CID 142789071) is (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate.
What is the SMILES notation for (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate?
The canonical SMILES for (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate is COc1c(Cl)c(OC(C)=O)cc(C)c1C#N.
What is the InChIKey of (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate?
The InChIKey is YXFFRPDTMLSVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-6-4-9(16-7(2)14)10(12)11(15-3)8(6)5-13/h4H,1-3H3.
What are the key properties of (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate?
(2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate has a molecular weight of 239.66 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-3-methoxy-5-methylphenyl) acetate is sourced from PubChem (CID 142789071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).