2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide

C17H12N4O4 — CID 135821742

IUPAC2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C17H12N4O4/c18-10-14(8-12-4-3-6-15(9-12)21(24)25)17(23)20-19-11-13-5-1-2-7-16(13)22/h1-9,11,22H,(H,20,23)/b14-8?,19-11+
InChIKeySYVYNJUBJGGGMJ-UWSYIEHGSA-N
MW336.31 g/mol
LogP2.36
Rot. Bonds5

About 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide

2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 135821742) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID135821742
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C17H12N4O4/c18-10-14(8-12-4-3-6-15(9-12)21(24)25)17(23)20-19-11-13-5-1-2-7-16(13)22/h1-9,11,22H,(H,20,23)/b14-8?,19-11+
InChIKeySYVYNJUBJGGGMJ-UWSYIEHGSA-N
XLogP2.36
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide
CID 6280065
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
2-cyano-N-(1,1-dioxo-1-benzothiophen-6-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 118571073
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140
2-cyano-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135715830
ethenyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 102248073
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide (CID 135821742) is 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide is N#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)N/N=C/c1ccccc1O.
What is the InChIKey of 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is SYVYNJUBJGGGMJ-UWSYIEHGSA-N. The full InChI is InChI=1S/C17H12N4O4/c18-10-14(8-12-4-3-6-15(9-12)21(24)25)17(23)20-19-11-13-5-1-2-7-16(13)22/h1-9,11,22H,(H,20,23)/b14-8?,19-11+.
What are the key properties of 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 336.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 135821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).