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

C13H14N4O5 — CID 135433329

IUPACN-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/N(CCC#N)C(C)=O)c1O
InChIInChI=1S/C13H14N4O5/c1-9(18)16(5-3-4-14)15-8-10-6-11(17(20)21)7-12(22-2)13(10)19/h6-8,19H,3,5H2,1-2H3/b15-8+
InChIKeyWXJISKHBDGYLTL-OVCLIPMQSA-N
MW306.28 g/mol
LogP1.41
Rot. Bonds6

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

N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135433329) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135433329
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC NameN-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/N(CCC#N)C(C)=O)c1O
InChIInChI=1S/C13H14N4O5/c1-9(18)16(5-3-4-14)15-8-10-6-11(17(20)21)7-12(22-2)13(10)19/h6-8,19H,3,5H2,1-2H3/b15-8+
InChIKeyWXJISKHBDGYLTL-OVCLIPMQSA-N
XLogP1.41
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135433329) is N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/N(CCC#N)C(C)=O)c1O.
What is the InChIKey of N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is WXJISKHBDGYLTL-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-9(18)16(5-3-4-14)15-8-10-6-11(17(20)21)7-12(22-2)13(10)19/h6-8,19H,3,5H2,1-2H3/b15-8+.
What are the key properties of N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 306.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135433329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).