(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine

C17H16N2O3 — CID 6986783

IUPAC(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2
InChIInChI=1S/C17H16N2O3/c1-11(18-20)14-6-16-17(22-10-21-16)7-15(14)19-8-12-4-2-3-5-13(12)9-19/h2-7,20H,8-10H2,1H3/b18-11+
InChIKeyOPFDEZJYHWKNJL-WOJGMQOQSA-N
MW296.33 g/mol
LogP3.13
Rot. Bonds2

About (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine

(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine (PubChem CID 6986783) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine
PubChem CID6986783
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2
InChIInChI=1S/C17H16N2O3/c1-11(18-20)14-6-16-17(22-10-21-16)7-15(14)19-8-12-4-2-3-5-13(12)9-19/h2-7,20H,8-10H2,1H3/b18-11+
InChIKeyOPFDEZJYHWKNJL-WOJGMQOQSA-N
XLogP3.13
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine (CID 6986783) is (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine is C/C(=N\O)c1cc2c(cc1N1Cc3ccccc3C1)OCO2.
What is the InChIKey of (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine?
The InChIKey is OPFDEZJYHWKNJL-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11(18-20)14-6-16-17(22-10-21-16)7-15(14)19-8-12-4-2-3-5-13(12)9-19/h2-7,20H,8-10H2,1H3/b18-11+.
What are the key properties of (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine has a molecular weight of 296.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 6986783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).