(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide

C12H11ClN2O3 — CID 54784956

IUPAC(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(/C=C(\C#N)C(N)=O)cc1OC
InChIInChI=1S/C12H11ClN2O3/c1-17-10-4-7(3-8(6-14)12(15)16)9(13)5-11(10)18-2/h3-5H,1-2H3,(H2,15,16)/b8-3+
InChIKeyOAAWSKIAWJNHKU-FPYGCLRLSA-N
MW266.68 g/mol
LogP1.75
Rot. Bonds4

About (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide

(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 54784956) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID54784956
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(Cl)c(/C=C(\C#N)C(N)=O)cc1OC
InChIInChI=1S/C12H11ClN2O3/c1-17-10-4-7(3-8(6-14)12(15)16)9(13)5-11(10)18-2/h3-5H,1-2H3,(H2,15,16)/b8-3+
InChIKeyOAAWSKIAWJNHKU-FPYGCLRLSA-N
XLogP1.75
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
CID 6929763
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860
(Z)-2-cyano-N-(3,5-dichlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 2372204
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713839
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 9447247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide (CID 54784956) is (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide is COc1cc(Cl)c(/C=C(\C#N)C(N)=O)cc1OC.
What is the InChIKey of (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is OAAWSKIAWJNHKU-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-17-10-4-7(3-8(6-14)12(15)16)9(13)5-11(10)18-2/h3-5H,1-2H3,(H2,15,16)/b8-3+.
What are the key properties of (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide?
(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 266.68 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 54784956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).