(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide

C9H13BrN2O2 — CID 170654499

IUPAC(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide
SMILESC=N/C=C(/Br)C(=O)NC1CCOCC1
InChIInChI=1S/C9H13BrN2O2/c1-11-6-8(10)9(13)12-7-2-4-14-5-3-7/h6-7H,1-5H2,(H,12,13)/b8-6+
InChIKeyWPRMUNSGEIKCSK-SOFGYWHQSA-N
MW261.12 g/mol
LogP1.22
Rot. Bonds3

About (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide

(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide (PubChem CID 170654499) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide
PubChem CID170654499
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide
SMILESC=N/C=C(/Br)C(=O)NC1CCOCC1
InChIInChI=1S/C9H13BrN2O2/c1-11-6-8(10)9(13)12-7-2-4-14-5-3-7/h6-7H,1-5H2,(H,12,13)/b8-6+
InChIKeyWPRMUNSGEIKCSK-SOFGYWHQSA-N
XLogP1.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide (CID 170654499) is (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide is C=N/C=C(/Br)C(=O)NC1CCOCC1.
What is the InChIKey of (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is WPRMUNSGEIKCSK-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-11-6-8(10)9(13)12-7-2-4-14-5-3-7/h6-7H,1-5H2,(H,12,13)/b8-6+.
What are the key properties of (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide?
(E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 261.12 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-(methylideneamino)-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 170654499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).