methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate

C12H13N3O3 — CID 829140

IUPACmethyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
SMILESCCOc1cccc(NN=C(C#N)C(=O)OC)c1
InChIInChI=1S/C12H13N3O3/c1-3-18-10-6-4-5-9(7-10)14-15-11(8-13)12(16)17-2/h4-7,14H,3H2,1-2H3
InChIKeyHQILOESBDDKKOH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate

methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate (PubChem CID 829140) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
PubChem CID829140
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate
SMILESCCOc1cccc(NN=C(C#N)C(=O)OC)c1
InChIInChI=1S/C12H13N3O3/c1-3-18-10-6-4-5-9(7-10)14-15-11(8-13)12(16)17-2/h4-7,14H,3H2,1-2H3
InChIKeyHQILOESBDDKKOH-UHFFFAOYSA-N
XLogP1.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
2-[[3-(methoxymethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339661
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736
2-[(3-prop-2-enoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338880

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate?
The IUPAC name of methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate (CID 829140) is methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate.
What is the SMILES notation for methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate?
The canonical SMILES for methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate is CCOc1cccc(NN=C(C#N)C(=O)OC)c1.
What is the InChIKey of methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate?
The InChIKey is HQILOESBDDKKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-18-10-6-4-5-9(7-10)14-15-11(8-13)12(16)17-2/h4-7,14H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate?
methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate has a molecular weight of 247.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[(3-ethoxyphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 829140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).