(NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine

C10H12BrNO2 — CID 6894153

IUPAC(NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine
SMILESCCCOc1ccc(Br)cc1/C=N/O
InChIInChI=1S/C10H12BrNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h3-4,6-7,13H,2,5H2,1H3/b12-7+
InChIKeyBZDKQYSCCPXCDG-KPKJPENVSA-N
MW258.11 g/mol
LogP3.05
Rot. Bonds4

About (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine (PubChem CID 6894153) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine
PubChem CID6894153
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name(NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine
SMILESCCCOc1ccc(Br)cc1/C=N/O
InChIInChI=1S/C10H12BrNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h3-4,6-7,13H,2,5H2,1H3/b12-7+
InChIKeyBZDKQYSCCPXCDG-KPKJPENVSA-N
XLogP3.05
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine (CID 6894153) is (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine is CCCOc1ccc(Br)cc1/C=N/O.
What is the InChIKey of (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine?
The InChIKey is BZDKQYSCCPXCDG-KPKJPENVSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h3-4,6-7,13H,2,5H2,1H3/b12-7+.
What are the key properties of (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine has a molecular weight of 258.11 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-bromo-2-propoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6894153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).