2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide

C12H15ClN4O2 — CID 135537881

IUPAC2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide
SMILESCC(=N\O)/C(C)=N/NC(=O)CNc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4O2/c1-8(9(2)17-19)15-16-12(18)7-14-11-5-3-10(13)4-6-11/h3-6,14,19H,7H2,1-2H3,(H,16,18)/b15-8+,17-9+
InChIKeyZYSNXJFUFKOMOD-LNTWMMFKSA-N
MW282.73 g/mol
LogP2.09
Rot. Bonds5

About 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide

2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide (PubChem CID 135537881) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide
PubChem CID135537881
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide
SMILESCC(=N\O)/C(C)=N/NC(=O)CNc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4O2/c1-8(9(2)17-19)15-16-12(18)7-14-11-5-3-10(13)4-6-11/h3-6,14,19H,7H2,1-2H3,(H,16,18)/b15-8+,17-9+
InChIKeyZYSNXJFUFKOMOD-LNTWMMFKSA-N
XLogP2.09
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide?
The IUPAC name of 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide (CID 135537881) is 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide is CC(=N\O)/C(C)=N/NC(=O)CNc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide?
The InChIKey is ZYSNXJFUFKOMOD-LNTWMMFKSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-8(9(2)17-19)15-16-12(18)7-14-11-5-3-10(13)4-6-11/h3-6,14,19H,7H2,1-2H3,(H,16,18)/b15-8+,17-9+.
What are the key properties of 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide?
2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide has a molecular weight of 282.73 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[(E)-[(3E)-3-hydroxyiminobutan-2-ylidene]amino]acetamide is sourced from PubChem (CID 135537881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).