(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C18H14N4O5 — CID 126233396

IUPAC(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1OCC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c19-10-13(8-12-4-1-2-7-16(12)27-11-17(20)23)18(24)21-14-5-3-6-15(9-14)22(25)26/h1-9H,11H2,(H2,20,23)(H,21,24)/b13-8+
InChIKeyUEZBLRZVIOEUCG-MDWZMJQESA-N
MW366.33 g/mol
LogP2.00
Rot. Bonds7

About (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126233396) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126233396
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1OCC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c19-10-13(8-12-4-1-2-7-16(12)27-11-17(20)23)18(24)21-14-5-3-6-15(9-14)22(25)26/h1-9H,11H2,(H2,20,23)(H,21,24)/b13-8+
InChIKeyUEZBLRZVIOEUCG-MDWZMJQESA-N
XLogP2.00
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
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-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126229036
[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078386
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762
(Z)-3-[5-chloro-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126382985
(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(Z)-3-[5-chloro-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126267558
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320
(E)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916319

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126233396) is (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccccc1OCC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UEZBLRZVIOEUCG-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14N4O5/c19-10-13(8-12-4-1-2-7-16(12)27-11-17(20)23)18(24)21-14-5-3-6-15(9-14)22(25)26/h1-9H,11H2,(H2,20,23)(H,21,24)/b13-8+.
What are the key properties of (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 366.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126233396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).