3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide

C20H17Br2N3O5 — CID 3134687

IUPAC3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OCC
InChIInChI=1S/C20H17Br2N3O5/c1-3-29-18-9-12(8-16(22)19(18)30-4-2)7-13(11-23)20(26)24-17-6-5-14(25(27)28)10-15(17)21/h5-10H,3-4H2,1-2H3,(H,24,26)
InChIKeyUUUODDDILSSKIQ-UHFFFAOYSA-N
MW539.18 g/mol
LogP5.46
Rot. Bonds8

About 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide

3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 3134687) has the molecular formula C20H17Br2N3O5 and a molecular weight of 539.18 g/mol. Its IUPAC name is 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID3134687
Molecular FormulaC20H17Br2N3O5
Molecular Weight539.18 g/mol
Exact Mass536.95
IUPAC Name3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OCC
InChIInChI=1S/C20H17Br2N3O5/c1-3-29-18-9-12(8-16(22)19(18)30-4-2)7-13(11-23)20(26)24-17-6-5-14(25(27)28)10-15(17)21/h5-10H,3-4H2,1-2H3,(H,24,26)
InChIKeyUUUODDDILSSKIQ-UHFFFAOYSA-N
XLogP5.46
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.18
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 4095705
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 98079576
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3286378
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate
CID 1128251

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 3134687) is 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(Br)c1OCC.
What is the InChIKey of 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is UUUODDDILSSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3O5/c1-3-29-18-9-12(8-16(22)19(18)30-4-2)7-13(11-23)20(26)24-17-6-5-14(25(27)28)10-15(17)21/h5-10H,3-4H2,1-2H3,(H,24,26).
What are the key properties of 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide?
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 539.18 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3134687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).