(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C13H9N3O6S — CID 127028695

IUPAC(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H9N3O6S/c17-11-7-8(15(19)20)1-4-10(11)14-12(18)5-2-9-3-6-13(23-9)16(21)22/h1-7,17H,(H,14,18)/b5-2+
InChIKeyPTUQQYMZWHUOQM-GORDUTHDSA-N
MW335.30 g/mol
LogP2.92
Rot. Bonds5

About (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 127028695) has the molecular formula C13H9N3O6S and a molecular weight of 335.30 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID127028695
Molecular FormulaC13H9N3O6S
Molecular Weight335.30 g/mol
Exact Mass335.02
IUPAC Name(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H9N3O6S/c17-11-7-8(15(19)20)1-4-10(11)14-12(18)5-2-9-3-6-13(23-9)16(21)22/h1-7,17H,(H,14,18)/b5-2+
InChIKeyPTUQQYMZWHUOQM-GORDUTHDSA-N
XLogP2.92
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-N-(2-hydroxy-4-nitrophenyl)but-2-enamide
CID 107743856
N-(2-methoxy-4-nitrophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 145331480
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5080931
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4134984
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
CID 70084637
3-(2,6-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 2931896
1-amino-N-(2-hydroxy-4-nitrophenyl)cyclopropane-1-carboxamide
CID 107744191
N-(2-hydroxy-4-nitrophenyl)but-2-ynamide
CID 107989033
(E)-3-(4-aminophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84552120
(E)-3-(5-nitrothiophen-2-yl)-N-piperidin-4-ylprop-2-enamide
CID 127217570

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 127028695) is (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is PTUQQYMZWHUOQM-GORDUTHDSA-N. The full InChI is InChI=1S/C13H9N3O6S/c17-11-7-8(15(19)20)1-4-10(11)14-12(18)5-2-9-3-6-13(23-9)16(21)22/h1-7,17H,(H,14,18)/b5-2+.
What are the key properties of (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 335.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 127028695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).