2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine

C12H14BrN5O2 — CID 168592088

IUPAC2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
SMILESCCOc1cc(C=NN=C(N)N)cc(Br)c1OCC#N
InChIInChI=1S/C12H14BrN5O2/c1-2-19-10-6-8(7-17-18-12(15)16)5-9(13)11(10)20-4-3-14/h5-7H,2,4H2,1H3,(H4,15,16,18)
InChIKeyVBVGTGYPQBSHAE-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.36
Rot. Bonds6

About 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine

2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine (PubChem CID 168592088) has the molecular formula C12H14BrN5O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
PubChem CID168592088
Molecular FormulaC12H14BrN5O2
Molecular Weight340.18 g/mol
Exact Mass339.03
IUPAC Name2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine
SMILESCCOc1cc(C=NN=C(N)N)cc(Br)c1OCC#N
InChIInChI=1S/C12H14BrN5O2/c1-2-19-10-6-8(7-17-18-12(15)16)5-9(13)11(10)20-4-3-14/h5-7H,2,4H2,1H3,(H4,15,16,18)
InChIKeyVBVGTGYPQBSHAE-UHFFFAOYSA-N
XLogP1.36
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
CID 168592087
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
CID 168627518
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile
CID 60889105
2-[(3-ethoxy-4,5-difluorophenyl)methylideneamino]guanidine
CID 168590943
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
CID 126291753
2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 2716663
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine (CID 168592088) is 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine is CCOc1cc(C=NN=C(N)N)cc(Br)c1OCC#N.
What is the InChIKey of 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine?
The InChIKey is VBVGTGYPQBSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2/c1-2-19-10-6-8(7-17-18-12(15)16)5-9(13)11(10)20-4-3-14/h5-7H,2,4H2,1H3,(H4,15,16,18).
What are the key properties of 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine?
2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine has a molecular weight of 340.18 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).