(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C18H11Cl2N3O5 — CID 18281569

IUPAC(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C18H11Cl2N3O5/c19-12-2-1-10(13(20)6-12)5-11(9-21)18(24)22-14-7-16-17(28-4-3-27-16)8-15(14)23(25)26/h1-2,5-8H,3-4H2,(H,22,24)/b11-5+
InChIKeyRNQKNMJMLHPTOY-VZUCSPMQSA-N
MW420.21 g/mol
LogP4.22
Rot. Bonds4

About (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 18281569) has the molecular formula C18H11Cl2N3O5 and a molecular weight of 420.21 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID18281569
Molecular FormulaC18H11Cl2N3O5
Molecular Weight420.21 g/mol
Exact Mass419.01
IUPAC Name(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C18H11Cl2N3O5/c19-12-2-1-10(13(20)6-12)5-11(9-21)18(24)22-14-7-16-17(28-4-3-27-16)8-15(14)23(25)26/h1-2,5-8H,3-4H2,(H,22,24)/b11-5+
InChIKeyRNQKNMJMLHPTOY-VZUCSPMQSA-N
XLogP4.22
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 54.22
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

(E)-2-cyano-3-(2,3-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18207497
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
CID 7973324
(E)-2-cyano-3-(4-methyl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18266916
2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 4806335
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6072000
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6213684
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 18281569) is (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is RNQKNMJMLHPTOY-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H11Cl2N3O5/c19-12-2-1-10(13(20)6-12)5-11(9-21)18(24)22-14-7-16-17(28-4-3-27-16)8-15(14)23(25)26/h1-2,5-8H,3-4H2,(H,22,24)/b11-5+.
What are the key properties of (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 420.21 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 18281569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).