methyl 4-(1-cyanopropoxy)benzoate

C12H13NO3 — CID 65019391

IUPACmethyl 4-(1-cyanopropoxy)benzoate
SMILESCCC(C#N)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO3/c1-3-10(8-13)16-11-6-4-9(5-7-11)12(14)15-2/h4-7,10H,3H2,1-2H3
InChIKeyRCIFVNKPFUHAJM-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.15
Rot. Bonds4

About methyl 4-(1-cyanopropoxy)benzoate

methyl 4-(1-cyanopropoxy)benzoate (PubChem CID 65019391) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-(1-cyanopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-cyanopropoxy)benzoate
PubChem CID65019391
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-(1-cyanopropoxy)benzoate
SMILESCCC(C#N)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO3/c1-3-10(8-13)16-11-6-4-9(5-7-11)12(14)15-2/h4-7,10H,3H2,1-2H3
InChIKeyRCIFVNKPFUHAJM-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[cyano(fluoro)methoxy]benzoate
CID 168787298
methyl 4-cyanatobenzoate
CID 54315897
2-[4-(2-hydroxypropyl)phenoxy]butanenitrile
CID 115495721
ethyl 4-(1-cyanoethoxy)benzoate
CID 60644267
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-(1-methoxy-2-oxopropoxy)benzoate
CID 142280334
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[1-(1-methylpiperidin-4-yl)ethoxy]benzoate
CID 117053576
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyanopropoxy)benzoate?
The IUPAC name of methyl 4-(1-cyanopropoxy)benzoate (CID 65019391) is methyl 4-(1-cyanopropoxy)benzoate.
What is the SMILES notation for methyl 4-(1-cyanopropoxy)benzoate?
The canonical SMILES for methyl 4-(1-cyanopropoxy)benzoate is CCC(C#N)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(1-cyanopropoxy)benzoate?
The InChIKey is RCIFVNKPFUHAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-10(8-13)16-11-6-4-9(5-7-11)12(14)15-2/h4-7,10H,3H2,1-2H3.
What are the key properties of methyl 4-(1-cyanopropoxy)benzoate?
methyl 4-(1-cyanopropoxy)benzoate has a molecular weight of 219.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyanopropoxy)benzoate is sourced from PubChem (CID 65019391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).