methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate

C12H12ClNO3 — CID 129410863

IUPACmethyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate
SMILESCOC(=O)c1c(C(C)C#N)ccc(OC)c1Cl
InChIInChI=1S/C12H12ClNO3/c1-7(6-14)8-4-5-9(16-2)11(13)10(8)12(15)17-3/h4-5,7H,1-3H3
InChIKeyFEFHQHTWSUTAKC-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate

methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate (PubChem CID 129410863) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate
PubChem CID129410863
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Namemethyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate
SMILESCOC(=O)c1c(C(C)C#N)ccc(OC)c1Cl
InChIInChI=1S/C12H12ClNO3/c1-7(6-14)8-4-5-9(16-2)11(13)10(8)12(15)17-3/h4-5,7H,1-3H3
InChIKeyFEFHQHTWSUTAKC-UHFFFAOYSA-N
XLogP2.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
2-(3-bromo-2-hydroxy-4-methoxyphenyl)propanenitrile
CID 84805082
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
CID 116964591
methyl 2-amino-3-cyano-6-methoxybenzoate
CID 178130883
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
2-(4,8-dimethoxynaphthalen-1-yl)propanenitrile
CID 11333945

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate?
The IUPAC name of methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate (CID 129410863) is methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate?
The canonical SMILES for methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate is COC(=O)c1c(C(C)C#N)ccc(OC)c1Cl.
What is the InChIKey of methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate?
The InChIKey is FEFHQHTWSUTAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7(6-14)8-4-5-9(16-2)11(13)10(8)12(15)17-3/h4-5,7H,1-3H3.
What are the key properties of methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate?
methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate has a molecular weight of 253.68 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate is sourced from PubChem (CID 129410863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).