methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate

C13H13NO3 — CID 170800542

IUPACmethyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(C=CCC#N)c(OC)c1
InChIInChI=1S/C13H13NO3/c1-16-12-9-11(13(15)17-2)7-6-10(12)5-3-4-8-14/h3,5-7,9H,4H2,1-2H3
InChIKeyUXDWUFYBCNAIPT-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.41
Rot. Bonds4

About methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate

methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate (PubChem CID 170800542) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
PubChem CID170800542
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
SMILESCOC(=O)c1ccc(C=CCC#N)c(OC)c1
InChIInChI=1S/C13H13NO3/c1-16-12-9-11(13(15)17-2)7-6-10(12)5-3-4-8-14/h3,5-7,9H,4H2,1-2H3
InChIKeyUXDWUFYBCNAIPT-UHFFFAOYSA-N
XLogP2.41
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-cyanoprop-1-enyl)-3-methylbenzoate
CID 170800226
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
CID 169478133
methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
CID 170798767
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 5-(3-cyanoprop-1-enyl)pyridine-2-carboxylate
CID 170800108
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate?
The IUPAC name of methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate (CID 170800542) is methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate is COC(=O)c1ccc(C=CCC#N)c(OC)c1.
What is the InChIKey of methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate?
The InChIKey is UXDWUFYBCNAIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12-9-11(13(15)17-2)7-6-10(12)5-3-4-8-14/h3,5-7,9H,4H2,1-2H3.
What are the key properties of methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate?
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate has a molecular weight of 231.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate is sourced from PubChem (CID 170800542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).