N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide

C13H16N4O6 — CID 135813833

IUPACN'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)NC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H16N4O6/c1-7(2)15-12(19)13(20)16-14-6-8-4-9(17(21)22)11(18)10(5-8)23-3/h4-7,18H,1-3H3,(H,15,19)(H,16,20)/b14-6+
InChIKeyDXPFVPKTPXIVRB-MKMNVTDBSA-N
MW324.29 g/mol
LogP0.28
Rot. Bonds5

About N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide

N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide (PubChem CID 135813833) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide.

Molecular Properties

Compound NameN'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
PubChem CID135813833
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC NameN'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)NC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H16N4O6/c1-7(2)15-12(19)13(20)16-14-6-8-4-9(17(21)22)11(18)10(5-8)23-3/h4-7,18H,1-3H3,(H,15,19)(H,16,20)/b14-6+
InChIKeyDXPFVPKTPXIVRB-MKMNVTDBSA-N
XLogP0.28
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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

N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
N-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870
N-(3,4-dimethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813828
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 135813872
N-(2,6-diethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813860
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide?
The IUPAC name of N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide (CID 135813833) is N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide.
What is the SMILES notation for N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide?
The canonical SMILES for N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide is COc1cc(/C=N/NC(=O)C(=O)NC(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide?
The InChIKey is DXPFVPKTPXIVRB-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-7(2)15-12(19)13(20)16-14-6-8-4-9(17(21)22)11(18)10(5-8)23-3/h4-7,18H,1-3H3,(H,15,19)(H,16,20)/b14-6+.
What are the key properties of N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide?
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide has a molecular weight of 324.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide is sourced from PubChem (CID 135813833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).