(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine

C14H18N4O2 — CID 135580646

IUPAC(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(C)=N/c1ccccc1/N=C(C)/C(C)=N/O
InChIInChI=1S/C14H18N4O2/c1-9(11(3)17-19)15-13-7-5-6-8-14(13)16-10(2)12(4)18-20/h5-8,19-20H,1-4H3/b15-9+,16-10+,17-11+,18-12+
InChIKeyQCUGIBXQAJFGGX-XOYHTUFHSA-N
MW274.32 g/mol
LogP3.57
Rot. Bonds4

About (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine

(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine (PubChem CID 135580646) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine
PubChem CID135580646
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(C)=N/c1ccccc1/N=C(C)/C(C)=N/O
InChIInChI=1S/C14H18N4O2/c1-9(11(3)17-19)15-13-7-5-6-8-14(13)16-10(2)12(4)18-20/h5-8,19-20H,1-4H3/b15-9+,16-10+,17-11+,18-12+
InChIKeyQCUGIBXQAJFGGX-XOYHTUFHSA-N
XLogP3.57
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine (CID 135580646) is (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine is CC(=N\O)/C(C)=N/c1ccccc1/N=C(C)/C(C)=N/O.
What is the InChIKey of (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine?
The InChIKey is QCUGIBXQAJFGGX-XOYHTUFHSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(11(3)17-19)15-13-7-5-6-8-14(13)16-10(2)12(4)18-20/h5-8,19-20H,1-4H3/b15-9+,16-10+,17-11+,18-12+.
What are the key properties of (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine?
(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine has a molecular weight of 274.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135580646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).