2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide

C18H14IN3O5 — CID 3692436

IUPAC2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(I)c1OC
InChIInChI=1S/C18H14IN3O5/c1-26-16-9-11(8-13(19)17(16)27-2)7-12(10-20)18(23)21-14-5-3-4-6-15(14)22(24)25/h3-9H,1-2H3,(H,21,23)
InChIKeyCFKGQBOAQVYXPE-UHFFFAOYSA-N
MW479.23 g/mol
LogP3.76
Rot. Bonds6

About 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide

2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 3692436) has the molecular formula C18H14IN3O5 and a molecular weight of 479.23 g/mol. Its IUPAC name is 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID3692436
Molecular FormulaC18H14IN3O5
Molecular Weight479.23 g/mol
Exact Mass479.00
IUPAC Name2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(I)c1OC
InChIInChI=1S/C18H14IN3O5/c1-26-16-9-11(8-13(19)17(16)27-2)7-12(10-20)18(23)21-14-5-3-4-6-15(14)22(24)25/h3-9H,1-2H3,(H,21,23)
InChIKeyCFKGQBOAQVYXPE-UHFFFAOYSA-N
XLogP3.76
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate
CID 3134513
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126086013
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 126393474
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide (CID 3692436) is 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(I)c1OC.
What is the InChIKey of 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is CFKGQBOAQVYXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O5/c1-26-16-9-11(8-13(19)17(16)27-2)7-12(10-20)18(23)21-14-5-3-4-6-15(14)22(24)25/h3-9H,1-2H3,(H,21,23).
What are the key properties of 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 479.23 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3692436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).