methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate

C13H11NO4 — CID 23076856

IUPACmethyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)/C=C/c1ccc(C#N)cc1C(=O)OC
InChIInChI=1S/C13H11NO4/c1-17-12(15)6-5-10-4-3-9(8-14)7-11(10)13(16)18-2/h3-7H,1-2H3/b6-5+
InChIKeyGQOOOFOFLABXIF-AATRIKPKSA-N
MW245.23 g/mol
LogP1.53
Rot. Bonds3

About methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate

methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 23076856) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
PubChem CID23076856
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)/C=C/c1ccc(C#N)cc1C(=O)OC
InChIInChI=1S/C13H11NO4/c1-17-12(15)6-5-10-4-3-9(8-14)7-11(10)13(16)18-2/h3-7H,1-2H3/b6-5+
InChIKeyGQOOOFOFLABXIF-AATRIKPKSA-N
XLogP1.53
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
CID 174401591
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
methyl 2-(2-bromopropanoyl)-4-cyanobenzoate
CID 134649290
3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
CID 169478735

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate (CID 23076856) is methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate is COC(=O)/C=C/c1ccc(C#N)cc1C(=O)OC.
What is the InChIKey of methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is GQOOOFOFLABXIF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11NO4/c1-17-12(15)6-5-10-4-3-9(8-14)7-11(10)13(16)18-2/h3-7H,1-2H3/b6-5+.
What are the key properties of methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate?
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 245.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 23076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).