(NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine

C11H13NO — CID 6916168

IUPAC(NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine
SMILESCC(=C\c1ccccc1)/C(C)=N/O
InChIInChI=1S/C11H13NO/c1-9(10(2)12-13)8-11-6-4-3-5-7-11/h3-8,13H,1-2H3/b9-8+,12-10+
InChIKeyRPCAQDVUXPFSNA-CDKJVOIVSA-N
MW175.23 g/mol
LogP2.94
Rot. Bonds2

About (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine

(NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine (PubChem CID 6916168) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine
PubChem CID6916168
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine
SMILESCC(=C\c1ccccc1)/C(C)=N/O
InChIInChI=1S/C11H13NO/c1-9(10(2)12-13)8-11-6-4-3-5-7-11/h3-8,13H,1-2H3/b9-8+,12-10+
InChIKeyRPCAQDVUXPFSNA-CDKJVOIVSA-N
XLogP2.94
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.94
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)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine (CID 6916168) is (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine is CC(=C\c1ccccc1)/C(C)=N/O.
What is the InChIKey of (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine?
The InChIKey is RPCAQDVUXPFSNA-CDKJVOIVSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(10(2)12-13)8-11-6-4-3-5-7-11/h3-8,13H,1-2H3/b9-8+,12-10+.
What are the key properties of (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine?
(NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine has a molecular weight of 175.23 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-3-methyl-4-phenylbut-3-en-2-ylidene]hydroxylamine is sourced from PubChem (CID 6916168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).