(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine

C9H9NO3 — CID 134485450

IUPAC(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
SMILESCc1cc(/C=N/O)c2c(c1)OCO2
InChIInChI=1S/C9H9NO3/c1-6-2-7(4-10-11)9-8(3-6)12-5-13-9/h2-4,11H,5H2,1H3/b10-4+
InChIKeyUNFVWVAOHCVMTM-ONNFQVAWSA-N
MW179.17 g/mol
LogP1.53
Rot. Bonds1

About (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine

(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine (PubChem CID 134485450) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
PubChem CID134485450
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
SMILESCc1cc(/C=N/O)c2c(c1)OCO2
InChIInChI=1S/C9H9NO3/c1-6-2-7(4-10-11)9-8(3-6)12-5-13-9/h2-4,11H,5H2,1H3/b10-4+
InChIKeyUNFVWVAOHCVMTM-ONNFQVAWSA-N
XLogP1.53
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.53
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

6-methyl-1,3-benzodioxole-4-carbaldehyde
CID 58304897
(NZ)-N-[(6-propyl-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 88782471
2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168
(6-methyl-1,3-benzodioxol-4-yl) acetate
CID 59796488
4-ethynyl-6-methyl-1,3-benzodioxole
CID 89425862
(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine
CID 11821383
4,6-dimethyl-1,3-benzodioxol-5-ol
CID 59638998
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
6-fluoro-7-[7-[(E)-hydroxyiminomethyl]-1,3-benzodioxol-5-yl]-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 134485453
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine (CID 134485450) is (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine is Cc1cc(/C=N/O)c2c(c1)OCO2.
What is the InChIKey of (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
The InChIKey is UNFVWVAOHCVMTM-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-2-7(4-10-11)9-8(3-6)12-5-13-9/h2-4,11H,5H2,1H3/b10-4+.
What are the key properties of (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine has a molecular weight of 179.17 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 134485450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).