(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine

C12H13BrN2O2 — CID 23861029

IUPAC(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
SMILESC#CCOc1c(Br)cc(C=NN)cc1OCC
InChIInChI=1S/C12H13BrN2O2/c1-3-5-17-12-10(13)6-9(8-15-14)7-11(12)16-4-2/h1,6-8H,4-5,14H2,2H3
InChIKeyOHFPDOLPCMUCDQ-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.15
Rot. Bonds5

About (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine

(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine (PubChem CID 23861029) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine.

Molecular Properties

Compound Name(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
PubChem CID23861029
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
SMILESC#CCOc1c(Br)cc(C=NN)cc1OCC
InChIInChI=1S/C12H13BrN2O2/c1-3-5-17-12-10(13)6-9(8-15-14)7-11(12)16-4-2/h1,6-8H,4-5,14H2,2H3
InChIKeyOHFPDOLPCMUCDQ-UHFFFAOYSA-N
XLogP2.15
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
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
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148888
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 168529155
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5293272
2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
CID 168592088
2-[(E)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 124548227
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2952657
(3-ethoxy-5-iodo-4-methoxyphenyl)methylidenehydrazine
CID 168530777

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine?
The IUPAC name of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine (CID 23861029) is (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine.
What is the SMILES notation for (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine?
The canonical SMILES for (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine is C#CCOc1c(Br)cc(C=NN)cc1OCC.
What is the InChIKey of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine?
The InChIKey is OHFPDOLPCMUCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-5-17-12-10(13)6-9(8-15-14)7-11(12)16-4-2/h1,6-8H,4-5,14H2,2H3.
What are the key properties of (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine?
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine has a molecular weight of 297.15 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine is sourced from PubChem (CID 23861029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).