[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate

C12H15N3O2 — CID 6413961

IUPAC[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(C)\C(C)=N/Nc1ccccc1
InChIInChI=1S/C12H15N3O2/c1-9(10(2)15-17-11(3)16)13-14-12-7-5-4-6-8-12/h4-8,14H,1-3H3/b13-9-,15-10-
InChIKeyQMNKAEKFRLGXDN-VIYDEIPASA-N
MW233.27 g/mol
LogP2.41
Rot. Bonds4

About [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate

[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate (PubChem CID 6413961) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate
PubChem CID6413961
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(C)\C(C)=N/Nc1ccccc1
InChIInChI=1S/C12H15N3O2/c1-9(10(2)15-17-11(3)16)13-14-12-7-5-4-6-8-12/h4-8,14H,1-3H3/b13-9-,15-10-
InChIKeyQMNKAEKFRLGXDN-VIYDEIPASA-N
XLogP2.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-anilino-2-oxopropanimidamide
CID 6340113
(1E)-N-phenylethanehydrazonoyl fluoride
CID 118400249
(2Z)-2-[[3-[(2Z)-2-(1-carboxyethylidene)hydrazinyl]phenyl]hydrazinylidene]propanoic acid
CID 23269447
[(E)-1-phenylethylideneamino] acetate
CID 5392489
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
3-(phenylhydrazinylidene)pentan-2-one
CID 23263615
(N-anilino-C-methylcarbonimidoyl)oxyphosphanyl N-phenylethanehydrazonate
CID 175029527
N-anilino-2-oxopropanimidoyl cyanide
CID 830615
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
[4-(N'-anilino-N-phenyliminocarbamimidoyl)phenyl] acetate
CID 3841289

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate?
The IUPAC name of [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate (CID 6413961) is [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate.
What is the SMILES notation for [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate?
The canonical SMILES for [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate is CC(=O)O/N=C(C)\C(C)=N/Nc1ccccc1.
What is the InChIKey of [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate?
The InChIKey is QMNKAEKFRLGXDN-VIYDEIPASA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(10(2)15-17-11(3)16)13-14-12-7-5-4-6-8-12/h4-8,14H,1-3H3/b13-9-,15-10-.
What are the key properties of [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate?
[(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate has a molecular weight of 233.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3Z)-3-(phenylhydrazinylidene)butan-2-ylidene]amino] acetate is sourced from PubChem (CID 6413961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).