(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine

C16H19NO3 — CID 11666244

IUPAC(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCCCCC1=C(c2ccc3c(c2)OCO3)/C(=N/O)CC1
InChIInChI=1S/C16H19NO3/c1-2-3-4-11-5-7-13(17-18)16(11)12-6-8-14-15(9-12)20-10-19-14/h6,8-9,18H,2-5,7,10H2,1H3/b17-13+
InChIKeyONORFHKSVUKLIX-GHRIWEEISA-N
MW273.33 g/mol
LogP3.98
Rot. Bonds4

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

(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine (PubChem CID 11666244) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine
PubChem CID11666244
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCCCCC1=C(c2ccc3c(c2)OCO3)/C(=N/O)CC1
InChIInChI=1S/C16H19NO3/c1-2-3-4-11-5-7-13(17-18)16(11)12-6-8-14-15(9-12)20-10-19-14/h6,8-9,18H,2-5,7,10H2,1H3/b17-13+
InChIKeyONORFHKSVUKLIX-GHRIWEEISA-N
XLogP3.98
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.98
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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Related Compounds

Safrole
CID 5144
Dihydrosafrole
CID 7197
1,3-Benzodioxole-5-carboxaldehyde, oxime
CID 6861467
alpha-Methyl-1,3-benzodioxole-5-propanal Oxime
CID 15217361
Ethanone, 1-(3,4-dimethoxyphenyl)-, oxime, (Z)-
CID 5709027
4-Benzo[1,3]dioxol-5-ylmethylene-3-methyl-4H-isoxazol-5-one
CID 12301241
(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-cyclopentylcyclopent-2-en-1-ylidene]hydroxylamine
CID 11587302
1,3-Benzodioxole-5-carbaldehyde oxime
CID 95280
1-[4-(Allyloxy)-3-methoxyphenyl]-1-propanone oxime
CID 9587247
(1E)-1-(3,4-dimethoxyphenyl)-N-hydroxypropan-1-imine
CID 9568657
4-(1,3-benzodioxol-5-ylmethylene)-3-methyl-5(4H)-isoxazolone
CID 5386665
1-(3,4-Methylenedioxyphenyl)-1E-tetradecene
CID 5319627

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine (CID 11666244) is (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine is CCCCC1=C(c2ccc3c(c2)OCO3)/C(=N/O)CC1.
What is the InChIKey of (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine?
The InChIKey is ONORFHKSVUKLIX-GHRIWEEISA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-4-11-5-7-13(17-18)16(11)12-6-8-14-15(9-12)20-10-19-14/h6,8-9,18H,2-5,7,10H2,1H3/b17-13+.
What are the key properties of (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine?
(NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine has a molecular weight of 273.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(1,3-benzodioxol-5-yl)-3-butylcyclopent-2-en-1-ylidene]hydroxylamine is sourced from PubChem (CID 11666244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).