(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine

C12H12BrNO3 — CID 6898142

IUPAC(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1c(Br)cc(/C=N/O)cc1OCC
InChIInChI=1S/C12H12BrNO3/c1-3-5-17-12-10(13)6-9(8-14-15)7-11(12)16-4-2/h1,6-8,15H,4-5H2,2H3/b14-8+
InChIKeyCKUSWORHPFXRBR-RIYZIHGNSA-N
MW298.14 g/mol
LogP2.67
Rot. Bonds5

About (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine (PubChem CID 6898142) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
PubChem CID6898142
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
SMILESC#CCOc1c(Br)cc(/C=N/O)cc1OCC
InChIInChI=1S/C12H12BrNO3/c1-3-5-17-12-10(13)6-9(8-14-15)7-11(12)16-4-2/h1,6-8,15H,4-5H2,2H3/b14-8+
InChIKeyCKUSWORHPFXRBR-RIYZIHGNSA-N
XLogP2.67
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 126205504
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126214053
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148888
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 124548227
(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 6898110
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5293272
(NE)-N-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6894421

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine (CID 6898142) is (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine is C#CCOc1c(Br)cc(/C=N/O)cc1OCC.
What is the InChIKey of (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
The InChIKey is CKUSWORHPFXRBR-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-5-17-12-10(13)6-9(8-14-15)7-11(12)16-4-2/h1,6-8,15H,4-5H2,2H3/b14-8+.
What are the key properties of (NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine has a molecular weight of 298.14 g/mol, XLogP of 2.67, 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-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6898142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).