(NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine

C11H13NO3 — CID 15217361

IUPAC(NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine
SMILESCC(/C=N/O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO3/c1-8(6-12-13)4-9-2-3-10-11(5-9)15-7-14-10/h2-3,5-6,8,13H,4,7H2,1H3/b12-6+
InChIKeyISLHQWBNLXYVQG-WUXMJOGZSA-N
MW207.23 g/mol
LogP2.05
Rot. Bonds3

About (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine

(NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine (PubChem CID 15217361) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine
PubChem CID15217361
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine
SMILESCC(/C=N/O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO3/c1-8(6-12-13)4-9-2-3-10-11(5-9)15-7-14-10/h2-3,5-6,8,13H,4,7H2,1H3/b12-6+
InChIKeyISLHQWBNLXYVQG-WUXMJOGZSA-N
XLogP2.05
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine (CID 15217361) is (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine is CC(/C=N/O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine?
The InChIKey is ISLHQWBNLXYVQG-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(6-12-13)4-9-2-3-10-11(5-9)15-7-14-10/h2-3,5-6,8,13H,4,7H2,1H3/b12-6+.
What are the key properties of (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine?
(NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine has a molecular weight of 207.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]hydroxylamine is sourced from PubChem (CID 15217361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).