ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate

C12H11F2N5O2 — CID 172976485

IUPACethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(F)cc(C(=O)OCC)cc1F
InChIInChI=1S/C12H11F2N5O2/c1-2-21-12(20)6-3-7(13)10(8(14)4-6)19-18-9(5-15)11(16)17/h3-4,19H,2H2,1H3,(H3,16,17)/b18-9+
InChIKeyDFJXLECHSGGJSP-GIJQJNRQSA-N
MW295.25 g/mol
LogP1.37
Rot. Bonds5

About ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate

ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate (PubChem CID 172976485) has the molecular formula C12H11F2N5O2 and a molecular weight of 295.25 g/mol. Its IUPAC name is ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate
PubChem CID172976485
Molecular FormulaC12H11F2N5O2
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC Nameethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(F)cc(C(=O)OCC)cc1F
InChIInChI=1S/C12H11F2N5O2/c1-2-21-12(20)6-3-7(13)10(8(14)4-6)19-18-9(5-15)11(16)17/h3-4,19H,2H2,1H3,(H3,16,17)/b18-9+
InChIKeyDFJXLECHSGGJSP-GIJQJNRQSA-N
XLogP1.37
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.37
H-Bond Donors ≤ 53
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(2-fluoro-6-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978164
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluoro-4-methylbenzoic acid
CID 172977426
(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980242
(1Z)-2-amino-N-[2-fluoro-6-(2-methoxyethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172978296
(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978312
(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977132
ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
CID 172978476
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1Z)-2-amino-N-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-2-iminoethanimidoyl cyanide
CID 172976751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate?
The IUPAC name of ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate (CID 172976485) is ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate.
What is the SMILES notation for ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate?
The canonical SMILES for ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate is [H]/N=C(N)/C(C#N)=N/Nc1c(F)cc(C(=O)OCC)cc1F.
What is the InChIKey of ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate?
The InChIKey is DFJXLECHSGGJSP-GIJQJNRQSA-N. The full InChI is InChI=1S/C12H11F2N5O2/c1-2-21-12(20)6-3-7(13)10(8(14)4-6)19-18-9(5-15)11(16)17/h3-4,19H,2H2,1H3,(H3,16,17)/b18-9+.
What are the key properties of ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate?
ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate has a molecular weight of 295.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate is sourced from PubChem (CID 172976485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).