(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide

C11H11ClFN5O — CID 172980242

IUPAC(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(F)c(OCC)c(Cl)c1
InChIInChI=1S/C11H11ClFN5O/c1-2-19-10-7(12)3-6(4-8(10)13)17-18-9(5-14)11(15)16/h3-4,17H,2H2,1H3,(H3,15,16)/b18-9+
InChIKeySXNBCCHELCZVHP-GIJQJNRQSA-N
MW283.69 g/mol
LogP2.11
Rot. Bonds5

About (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172980242) has the molecular formula C11H11ClFN5O and a molecular weight of 283.69 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172980242
Molecular FormulaC11H11ClFN5O
Molecular Weight283.69 g/mol
Exact Mass283.06
IUPAC Name(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(F)c(OCC)c(Cl)c1
InChIInChI=1S/C11H11ClFN5O/c1-2-19-10-7(12)3-6(4-8(10)13)17-18-9(5-14)11(15)16/h3-4,17H,2H2,1H3,(H3,15,16)/b18-9+
InChIKeySXNBCCHELCZVHP-GIJQJNRQSA-N
XLogP2.11
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide (CID 172980242) is (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(F)c(OCC)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is SXNBCCHELCZVHP-GIJQJNRQSA-N. The full InChI is InChI=1S/C11H11ClFN5O/c1-2-19-10-7(12)3-6(4-8(10)13)17-18-9(5-14)11(15)16/h3-4,17H,2H2,1H3,(H3,15,16)/b18-9+.
What are the key properties of (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 283.69 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).