(NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine

C22H24Cl2N2O2 — CID 172987414

IUPAC(NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
SMILESCC(=C\c1ccc(Cl)cc1)/C(C)=N/O.CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIInChI=1S/2C11H12ClNO/c2*1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h2*3-7,14H,1-2H3/b2*8-7+,13-9+
InChIKeySDTDIIATVSBDTF-JJGVSLQMSA-N
MW419.35 g/mol
LogP7.19
Rot. Bonds4

About (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine

(NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine (PubChem CID 172987414) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
PubChem CID172987414
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name(NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
SMILESCC(=C\c1ccc(Cl)cc1)/C(C)=N/O.CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIInChI=1S/2C11H12ClNO/c2*1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h2*3-7,14H,1-2H3/b2*8-7+,13-9+
InChIKeySDTDIIATVSBDTF-JJGVSLQMSA-N
XLogP7.19
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine (CID 172987414) is (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine is CC(=C\c1ccc(Cl)cc1)/C(C)=N/O.CC(=C\c1ccc(Cl)cc1)/C(C)=N/O.
What is the InChIKey of (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
The InChIKey is SDTDIIATVSBDTF-JJGVSLQMSA-N. The full InChI is InChI=1S/2C11H12ClNO/c2*1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h2*3-7,14H,1-2H3/b2*8-7+,13-9+.
What are the key properties of (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
(NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine has a molecular weight of 419.35 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine is sourced from PubChem (CID 172987414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).