(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine

C10H7Cl2F3N4O2 — CID 137278496

IUPAC(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine
SMILESO/N=C/C(/C=N/O)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7Cl2F3N4O2/c11-7-1-5(10(13,14)15)2-8(12)9(7)19-18-6(3-16-20)4-17-21/h1-4,19-21H/b16-3+,17-4+
InChIKeyAGAVVYZJBHDUEP-HICUDPMHSA-N
MW343.09 g/mol
LogP3.70
Rot. Bonds4

About (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine

(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine (PubChem CID 137278496) has the molecular formula C10H7Cl2F3N4O2 and a molecular weight of 343.09 g/mol. Its IUPAC name is (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine
PubChem CID137278496
Molecular FormulaC10H7Cl2F3N4O2
Molecular Weight343.09 g/mol
Exact Mass341.99
IUPAC Name(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine
SMILESO/N=C/C(/C=N/O)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H7Cl2F3N4O2/c11-7-1-5(10(13,14)15)2-8(12)9(7)19-18-6(3-16-20)4-17-21/h1-4,19-21H/b16-3+,17-4+
InChIKeyAGAVVYZJBHDUEP-HICUDPMHSA-N
XLogP3.70
TPSA89.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.09
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine (CID 137278496) is (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine is O/N=C/C(/C=N/O)=NNc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine?
The InChIKey is AGAVVYZJBHDUEP-HICUDPMHSA-N. The full InChI is InChI=1S/C10H7Cl2F3N4O2/c11-7-1-5(10(13,14)15)2-8(12)9(7)19-18-6(3-16-20)4-17-21/h1-4,19-21H/b16-3+,17-4+.
What are the key properties of (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine?
(NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine has a molecular weight of 343.09 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3E)-2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]-3-hydroxyiminopropylidene]hydroxylamine is sourced from PubChem (CID 137278496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).