tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate

C14H16FN5O2 — CID 172979189

IUPACtert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C14H16FN5O2/c1-14(2,3)22-13(21)8-4-5-9(15)10(6-8)19-20-11(7-16)12(17)18/h4-6,19H,1-3H3,(H3,17,18)/b20-11+
InChIKeyXABLODITEUSXNS-RGVLZGJSSA-N
MW305.31 g/mol
LogP2.01
Rot. Bonds4

About tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate

tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate (PubChem CID 172979189) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
PubChem CID172979189
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Nametert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C14H16FN5O2/c1-14(2,3)22-13(21)8-4-5-9(15)10(6-8)19-20-11(7-16)12(17)18/h4-6,19H,1-3H3,(H3,17,18)/b20-11+
InChIKeyXABLODITEUSXNS-RGVLZGJSSA-N
XLogP2.01
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate?
The IUPAC name of tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate (CID 172979189) is tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate?
The canonical SMILES for tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate?
The InChIKey is XABLODITEUSXNS-RGVLZGJSSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-14(2,3)22-13(21)8-4-5-9(15)10(6-8)19-20-11(7-16)12(17)18/h4-6,19H,1-3H3,(H3,17,18)/b20-11+.
What are the key properties of tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate?
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate has a molecular weight of 305.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate is sourced from PubChem (CID 172979189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).