methyl 3-cyano-2-propoxybenzoate

C12H13NO3 — CID 70107725

IUPACmethyl 3-cyano-2-propoxybenzoate
SMILESCCCOc1c(C#N)cccc1C(=O)OC
InChIInChI=1S/C12H13NO3/c1-3-7-16-11-9(8-13)5-4-6-10(11)12(14)15-2/h4-6H,3,7H2,1-2H3
InChIKeyGJBSWVFXJSBQEU-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.13
Rot. Bonds4

About methyl 3-cyano-2-propoxybenzoate

methyl 3-cyano-2-propoxybenzoate (PubChem CID 70107725) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-cyano-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-propoxybenzoate
PubChem CID70107725
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-cyano-2-propoxybenzoate
SMILESCCCOc1c(C#N)cccc1C(=O)OC
InChIInChI=1S/C12H13NO3/c1-3-7-16-11-9(8-13)5-4-6-10(11)12(14)15-2/h4-6H,3,7H2,1-2H3
InChIKeyGJBSWVFXJSBQEU-UHFFFAOYSA-N
XLogP2.13
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-2-propan-2-yloxybenzoate
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2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
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methyl 3-cyano-2-fluorobenzoate
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methyl 3-hydroxy-2-tetradecoxybenzoate
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methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
methyl 2-formyl-3-propoxybenzoate
CID 170129671
3-formyl-2-(2-methoxyethoxy)benzonitrile
CID 177016506
methyl 2-cyano-3-ethylbenzoate
CID 129259589
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-propoxybenzoate?
The IUPAC name of methyl 3-cyano-2-propoxybenzoate (CID 70107725) is methyl 3-cyano-2-propoxybenzoate.
What is the SMILES notation for methyl 3-cyano-2-propoxybenzoate?
The canonical SMILES for methyl 3-cyano-2-propoxybenzoate is CCCOc1c(C#N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-cyano-2-propoxybenzoate?
The InChIKey is GJBSWVFXJSBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-7-16-11-9(8-13)5-4-6-10(11)12(14)15-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 3-cyano-2-propoxybenzoate?
methyl 3-cyano-2-propoxybenzoate has a molecular weight of 219.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-propoxybenzoate is sourced from PubChem (CID 70107725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).