(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine

C11H14BrNO3 — CID 6864704

IUPAC(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
SMILESCCCOc1c(Br)cc(/C=N/O)cc1OC
InChIInChI=1S/C11H14BrNO3/c1-3-4-16-11-9(12)5-8(7-13-14)6-10(11)15-2/h5-7,14H,3-4H2,1-2H3/b13-7+
InChIKeySCTSKSMXYFYWOO-NTUHNPAUSA-N
MW288.14 g/mol
LogP3.05
Rot. Bonds5

About (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine (PubChem CID 6864704) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
PubChem CID6864704
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine
SMILESCCCOc1c(Br)cc(/C=N/O)cc1OC
InChIInChI=1S/C11H14BrNO3/c1-3-4-16-11-9(12)5-8(7-13-14)6-10(11)15-2/h5-7,14H,3-4H2,1-2H3/b13-7+
InChIKeySCTSKSMXYFYWOO-NTUHNPAUSA-N
XLogP3.05
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine (CID 6864704) is (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine is CCCOc1c(Br)cc(/C=N/O)cc1OC.
What is the InChIKey of (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine?
The InChIKey is SCTSKSMXYFYWOO-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-3-4-16-11-9(12)5-8(7-13-14)6-10(11)15-2/h5-7,14H,3-4H2,1-2H3/b13-7+.
What are the key properties of (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine has a molecular weight of 288.14 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6864704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).