(2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide

C13H16N4O6 — CID 135957307

IUPAC(2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/CCCNC(=O)/C=N/O)c1O
InChIInChI=1S/C13H16N4O6/c1-23-11-6-10(17(21)22)5-9(13(11)19)7-14-3-2-4-15-12(18)8-16-20/h5-8,19-20H,2-4H2,1H3,(H,15,18)/b14-7+,16-8+
InChIKeyYNLVXMAZGBOXCO-GVEGSRHVSA-N
MW324.29 g/mol
LogP0.69
Rot. Bonds8

About (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide

(2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide (PubChem CID 135957307) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide
PubChem CID135957307
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name(2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/CCCNC(=O)/C=N/O)c1O
InChIInChI=1S/C13H16N4O6/c1-23-11-6-10(17(21)22)5-9(13(11)19)7-14-3-2-4-15-12(18)8-16-20/h5-8,19-20H,2-4H2,1H3,(H,15,18)/b14-7+,16-8+
InChIKeyYNLVXMAZGBOXCO-GVEGSRHVSA-N
XLogP0.69
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide?
The IUPAC name of (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide (CID 135957307) is (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/CCCNC(=O)/C=N/O)c1O.
What is the InChIKey of (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide?
The InChIKey is YNLVXMAZGBOXCO-GVEGSRHVSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-23-11-6-10(17(21)22)5-9(13(11)19)7-14-3-2-4-15-12(18)8-16-20/h5-8,19-20H,2-4H2,1H3,(H,15,18)/b14-7+,16-8+.
What are the key properties of (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide?
(2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide has a molecular weight of 324.29 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N-[3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propyl]acetamide is sourced from PubChem (CID 135957307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).