(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine

C18H18N2O3 — CID 134845945

IUPAC(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine
SMILESO=[N+]([O-])C[C@H](/C=C/c1ccccc1)C/C(=N\O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c21-19-18(17-9-5-2-6-10-17)13-16(14-20(22)23)12-11-15-7-3-1-4-8-15/h1-12,16,21H,13-14H2/b12-11+,19-18+/t16-/m1/s1
InChIKeyMYHCOPQUQWHNAL-JWYPTEENSA-N
MW310.35 g/mol
LogP3.86
Rot. Bonds7

About (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine

(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine (PubChem CID 134845945) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine
PubChem CID134845945
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine
SMILESO=[N+]([O-])C[C@H](/C=C/c1ccccc1)C/C(=N\O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c21-19-18(17-9-5-2-6-10-17)13-16(14-20(22)23)12-11-15-7-3-1-4-8-15/h1-12,16,21H,13-14H2/b12-11+,19-18+/t16-/m1/s1
InChIKeyMYHCOPQUQWHNAL-JWYPTEENSA-N
XLogP3.86
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine (CID 134845945) is (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine is O=[N+]([O-])C[C@H](/C=C/c1ccccc1)C/C(=N\O)c1ccccc1.
What is the InChIKey of (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine?
The InChIKey is MYHCOPQUQWHNAL-JWYPTEENSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-19-18(17-9-5-2-6-10-17)13-16(14-20(22)23)12-11-15-7-3-1-4-8-15/h1-12,16,21H,13-14H2/b12-11+,19-18+/t16-/m1/s1.
What are the key properties of (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine?
(NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine has a molecular weight of 310.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E,3S)-3-(nitromethyl)-1,5-diphenylpent-4-enylidene]hydroxylamine is sourced from PubChem (CID 134845945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).