methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate

C13H13NO4 — CID 6138999

IUPACmethyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC)c1OC
InChIInChI=1S/C13H13NO4/c1-16-11-6-4-5-9(12(11)17-2)7-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-7+
InChIKeyQRODKYPEOHWION-JXMROGBWSA-N
MW247.25 g/mol
LogP1.78
Rot. Bonds4

About methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate

methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 6138999) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID6138999
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC)c1OC
InChIInChI=1S/C13H13NO4/c1-16-11-6-4-5-9(12(11)17-2)7-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-7+
InChIKeyQRODKYPEOHWION-JXMROGBWSA-N
XLogP1.78
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 7515684
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7966852
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
CID 167893561
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(Z)-3-(2,3-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 10823527
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 6138999) is methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(OC)c1OC.
What is the InChIKey of methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QRODKYPEOHWION-JXMROGBWSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-11-6-4-5-9(12(11)17-2)7-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-7+.
What are the key properties of methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate?
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6138999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).