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

C11H12ClNO — CID 46224999

IUPAC(NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
SMILESCC(=C\c1ccccc1Cl)/C(C)=N/O
InChIInChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-5-3-4-6-11(10)12/h3-7,14H,1-2H3/b8-7+,13-9+
InChIKeyAUJNOKKEDZDXHD-NJHPPEEMSA-N
MW209.68 g/mol
LogP3.59
Rot. Bonds2

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

(NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine (PubChem CID 46224999) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
PubChem CID46224999
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name(NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
SMILESCC(=C\c1ccccc1Cl)/C(C)=N/O
InChIInChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-5-3-4-6-11(10)12/h3-7,14H,1-2H3/b8-7+,13-9+
InChIKeyAUJNOKKEDZDXHD-NJHPPEEMSA-N
XLogP3.59
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine (CID 46224999) is (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine is CC(=C\c1ccccc1Cl)/C(C)=N/O.
What is the InChIKey of (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
The InChIKey is AUJNOKKEDZDXHD-NJHPPEEMSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-5-3-4-6-11(10)12/h3-7,14H,1-2H3/b8-7+,13-9+.
What are the key properties of (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine?
(NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine has a molecular weight of 209.68 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-4-(2-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine is sourced from PubChem (CID 46224999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).