2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide

C19H17N3O4 — CID 1285845

IUPAC2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
SMILESCN(C)C(=O)C(C#N)=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4/c1-21(2)19(23)16(12-20)11-15-7-3-4-9-18(15)26-13-14-6-5-8-17(10-14)22(24)25/h3-11H,13H2,1-2H3
InChIKeyKFEICMIAKUSXFL-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.17
Rot. Bonds6

About 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide

2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 1285845) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID1285845
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
SMILESCN(C)C(=O)C(C#N)=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4/c1-21(2)19(23)16(12-20)11-15-7-3-4-9-18(15)26-13-14-6-5-8-17(10-14)22(24)25/h3-11H,13H2,1-2H3
InChIKeyKFEICMIAKUSXFL-UHFFFAOYSA-N
XLogP3.17
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
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

(Z)-2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 26479686
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 3134831
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 26479680
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6103299
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide (CID 1285845) is 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide is CN(C)C(=O)C(C#N)=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is KFEICMIAKUSXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-21(2)19(23)16(12-20)11-15-7-3-4-9-18(15)26-13-14-6-5-8-17(10-14)22(24)25/h3-11H,13H2,1-2H3.
What are the key properties of 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide?
2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 1285845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).