N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide

C11H13N3O2 — CID 135478298

IUPACN-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide
SMILESCC(=N\O)/C(C)=N/NC(=O)c1ccccc1
InChIInChI=1S/C11H13N3O2/c1-8(9(2)14-16)12-13-11(15)10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H,13,15)/b12-8+,14-9+
InChIKeyUIIJJIYQCSOSSY-MXOVAJDFSA-N
MW219.24 g/mol
LogP1.64
Rot. Bonds3

About N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide

N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide (PubChem CID 135478298) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide
PubChem CID135478298
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC NameN-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide
SMILESCC(=N\O)/C(C)=N/NC(=O)c1ccccc1
InChIInChI=1S/C11H13N3O2/c1-8(9(2)14-16)12-13-11(15)10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H,13,15)/b12-8+,14-9+
InChIKeyUIIJJIYQCSOSSY-MXOVAJDFSA-N
XLogP1.64
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide (CID 135478298) is N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide is CC(=N\O)/C(C)=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide?
The InChIKey is UIIJJIYQCSOSSY-MXOVAJDFSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8(9(2)14-16)12-13-11(15)10-6-4-3-5-7-10/h3-7,16H,1-2H3,(H,13,15)/b12-8+,14-9+.
What are the key properties of N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide?
N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide has a molecular weight of 219.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 135478298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).