(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine

C16H14BrNO — CID 70691665

IUPAC(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine
SMILESCc1ccc(C(/C=C/c2ccc(Br)cc2)=N/O)cc1
InChIInChI=1S/C16H14BrNO/c1-12-2-7-14(8-3-12)16(18-19)11-6-13-4-9-15(17)10-5-13/h2-11,19H,1H3/b11-6+,18-16+
InChIKeyIZBFAPHSPONEHN-JSMSSZDKSA-N
MW316.20 g/mol
LogP4.65
Rot. Bonds3

About (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine

(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine (PubChem CID 70691665) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine
PubChem CID70691665
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine
SMILESCc1ccc(C(/C=C/c2ccc(Br)cc2)=N/O)cc1
InChIInChI=1S/C16H14BrNO/c1-12-2-7-14(8-3-12)16(18-19)11-6-13-4-9-15(17)10-5-13/h2-11,19H,1H3/b11-6+,18-16+
InChIKeyIZBFAPHSPONEHN-JSMSSZDKSA-N
XLogP4.65
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.65
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-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine (CID 70691665) is (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine is Cc1ccc(C(/C=C/c2ccc(Br)cc2)=N/O)cc1.
What is the InChIKey of (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine?
The InChIKey is IZBFAPHSPONEHN-JSMSSZDKSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-12-2-7-14(8-3-12)16(18-19)11-6-13-4-9-15(17)10-5-13/h2-11,19H,1H3/b11-6+,18-16+.
What are the key properties of (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine?
(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine has a molecular weight of 316.20 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-enylidene]hydroxylamine is sourced from PubChem (CID 70691665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).