(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine

C5H10N2O2 — CID 135548751

IUPAC(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine
SMILESCO/N=C(C)/C(C)=N/O
InChIInChI=1S/C5H10N2O2/c1-4(6-8)5(2)7-9-3/h8H,1-3H3/b6-4+,7-5+
InChIKeyCZDGASZCCJBNGU-YDFGWWAZSA-N
MW130.15 g/mol
LogP0.86
Rot. Bonds2

About (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine

(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine (PubChem CID 135548751) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine
PubChem CID135548751
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Name(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine
SMILESCO/N=C(C)/C(C)=N/O
InChIInChI=1S/C5H10N2O2/c1-4(6-8)5(2)7-9-3/h8H,1-3H3/b6-4+,7-5+
InChIKeyCZDGASZCCJBNGU-YDFGWWAZSA-N
XLogP0.86
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine (CID 135548751) is (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine is CO/N=C(C)/C(C)=N/O.
What is the InChIKey of (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine?
The InChIKey is CZDGASZCCJBNGU-YDFGWWAZSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-4(6-8)5(2)7-9-3/h8H,1-3H3/b6-4+,7-5+.
What are the key properties of (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine?
(NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine has a molecular weight of 130.15 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3E)-3-methoxyiminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135548751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).