methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate

C13H12N2O3 — CID 162742083

IUPACmethyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(C=O)C2C#N)cc1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)9-2-4-11(5-3-9)15-7-10(8-16)12(15)6-14/h2-5,8,10,12H,7H2,1H3
InChIKeyGEIHCWMXILYKDV-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.00
Rot. Bonds3

About methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate

methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate (PubChem CID 162742083) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
PubChem CID162742083
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(C=O)C2C#N)cc1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)9-2-4-11(5-3-9)15-7-10(8-16)12(15)6-14/h2-5,8,10,12H,7H2,1H3
InChIKeyGEIHCWMXILYKDV-UHFFFAOYSA-N
XLogP1.00
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
CID 51062060
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate
CID 117010510
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 4-(5-cyanotetrazol-1-yl)benzoate
CID 150660802
methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate
CID 175130901
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate?
The IUPAC name of methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate (CID 162742083) is methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(C=O)C2C#N)cc1.
What is the InChIKey of methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate?
The InChIKey is GEIHCWMXILYKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)9-2-4-11(5-3-9)15-7-10(8-16)12(15)6-14/h2-5,8,10,12H,7H2,1H3.
What are the key properties of methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate?
methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate has a molecular weight of 244.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate is sourced from PubChem (CID 162742083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).