(NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine

C10H15NO4 — CID 90473111

IUPAC(NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine
SMILESCOC1=CC(OC)CC(OC)=C1/C=N/O
InChIInChI=1S/C10H15NO4/c1-13-7-4-9(14-2)8(6-11-12)10(5-7)15-3/h4,6-7,12H,5H2,1-3H3/b11-6+
InChIKeyXYIZUMSWWIAKNC-IZZDOVSWSA-N
MW213.23 g/mol
LogP1.30
Rot. Bonds4

About (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine

(NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine (PubChem CID 90473111) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine
PubChem CID90473111
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine
SMILESCOC1=CC(OC)CC(OC)=C1/C=N/O
InChIInChI=1S/C10H15NO4/c1-13-7-4-9(14-2)8(6-11-12)10(5-7)15-3/h4,6-7,12H,5H2,1-3H3/b11-6+
InChIKeyXYIZUMSWWIAKNC-IZZDOVSWSA-N
XLogP1.30
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine (CID 90473111) is (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine is COC1=CC(OC)CC(OC)=C1/C=N/O.
What is the InChIKey of (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine?
The InChIKey is XYIZUMSWWIAKNC-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H15NO4/c1-13-7-4-9(14-2)8(6-11-12)10(5-7)15-3/h4,6-7,12H,5H2,1-3H3/b11-6+.
What are the key properties of (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine?
(NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine has a molecular weight of 213.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,4,6-trimethoxycyclohexa-1,5-dien-1-yl)methylidene]hydroxylamine is sourced from PubChem (CID 90473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).