(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide

C12H10FN3O — CID 6369153

IUPAC(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1
InChIInChI=1S/C12H10FN3O/c13-9-3-5-10(6-4-9)15-16-11(7-14)12(17)8-1-2-8/h3-6,8,15H,1-2H2/b16-11+
InChIKeyQWTRTQFRLJWWRI-LFIBNONCSA-N
MW231.23 g/mol
LogP2.10
Rot. Bonds4

About (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide

(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 6369153) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
PubChem CID6369153
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1
InChIInChI=1S/C12H10FN3O/c13-9-3-5-10(6-4-9)15-16-11(7-14)12(17)8-1-2-8/h3-6,8,15H,1-2H2/b16-11+
InChIKeyQWTRTQFRLJWWRI-LFIBNONCSA-N
XLogP2.10
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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

(1E)-2-cyclopropyl-N-(3,4-difluoroanilino)-2-oxoethanimidoyl cyanide
CID 53257745
2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 2818912
(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
CID 138502235
(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide
CID 538555
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
methyl (2Z)-2-cyano-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 5361255

Frequently Asked Questions

What is the IUPAC name of (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide (CID 6369153) is (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1.
What is the InChIKey of (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is QWTRTQFRLJWWRI-LFIBNONCSA-N. The full InChI is InChI=1S/C12H10FN3O/c13-9-3-5-10(6-4-9)15-16-11(7-14)12(17)8-1-2-8/h3-6,8,15H,1-2H2/b16-11+.
What are the key properties of (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 231.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 6369153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).