2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C17H11Cl2N3O4 — CID 4607662

IUPAC2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H11Cl2N3O4/c1-26-16-8-11(22(24)25)5-6-15(16)21-17(23)10(9-20)7-12-13(18)3-2-4-14(12)19/h2-8H,1H3,(H,21,23)
InChIKeyOEBKIELMTNVTFY-UHFFFAOYSA-N
MW392.20 g/mol
LogP4.46
Rot. Bonds5

About 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 4607662) has the molecular formula C17H11Cl2N3O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID4607662
Molecular FormulaC17H11Cl2N3O4
Molecular Weight392.20 g/mol
Exact Mass391.01
IUPAC Name2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H11Cl2N3O4/c1-26-16-8-11(22(24)25)5-6-15(16)21-17(23)10(9-20)7-12-13(18)3-2-4-14(12)19/h2-8H,1H3,(H,21,23)
InChIKeyOEBKIELMTNVTFY-UHFFFAOYSA-N
XLogP4.46
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 3400494
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852844
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852626

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 4607662) is 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is OEBKIELMTNVTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4/c1-26-16-8-11(22(24)25)5-6-15(16)21-17(23)10(9-20)7-12-13(18)3-2-4-14(12)19/h2-8H,1H3,(H,21,23).
What are the key properties of 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 392.20 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4607662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).