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

C18H14IN3O5 — CID 1274762

IUPAC(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OC
InChIInChI=1S/C18H14IN3O5/c1-26-16-8-11(7-15(19)17(16)27-2)6-12(10-20)18(23)21-13-4-3-5-14(9-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b12-6+
InChIKeyAHHNXHZXBRVFIQ-WUXMJOGZSA-N
MW479.23 g/mol
LogP3.76
Rot. Bonds6

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

(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 1274762) has the molecular formula C18H14IN3O5 and a molecular weight of 479.23 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID1274762
Molecular FormulaC18H14IN3O5
Molecular Weight479.23 g/mol
Exact Mass479.00
IUPAC Name(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OC
InChIInChI=1S/C18H14IN3O5/c1-26-16-8-11(7-15(19)17(16)27-2)6-12(10-20)18(23)21-13-4-3-5-14(9-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b12-6+
InChIKeyAHHNXHZXBRVFIQ-WUXMJOGZSA-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

(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274756
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126077664
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126090917
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126257759
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126082934
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 124526259
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate
CID 3134513

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 1274762) is (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OC.
What is the InChIKey of (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is AHHNXHZXBRVFIQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14IN3O5/c1-26-16-8-11(7-15(19)17(16)27-2)6-12(10-20)18(23)21-13-4-3-5-14(9-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b12-6+.
What are the key properties of (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-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 (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1274762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).