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

C11H10N4O5 — CID 135439717

IUPAC2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIInChI=1S/C11H10N4O5/c1-20-9-5-8(15(18)19)4-7(11(9)17)6-13-14-10(16)2-3-12/h4-6,17H,2H2,1H3,(H,14,16)/b13-6+
InChIKeyFFXAXBWNIHNCFR-AWNIVKPZSA-N
MW278.22 g/mol
LogP0.67
Rot. Bonds5

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

2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135439717) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135439717
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIInChI=1S/C11H10N4O5/c1-20-9-5-8(15(18)19)4-7(11(9)17)6-13-14-10(16)2-3-12/h4-6,17H,2H2,1H3,(H,14,16)/b13-6+
InChIKeyFFXAXBWNIHNCFR-AWNIVKPZSA-N
XLogP0.67
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
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 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135439717) is 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O.
What is the InChIKey of 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is FFXAXBWNIHNCFR-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10N4O5/c1-20-9-5-8(15(18)19)4-7(11(9)17)6-13-14-10(16)2-3-12/h4-6,17H,2H2,1H3,(H,14,16)/b13-6+.
What are the key properties of 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 278.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135439717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).