(1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide

C13H10N4O — CID 24741662

IUPAC(1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1)C(=O)c1ccc[nH]1
InChIInChI=1S/C13H10N4O/c14-9-12(13(18)11-7-4-8-15-11)17-16-10-5-2-1-3-6-10/h1-8,15-16H/b17-12+
InChIKeyUQKZELWNFKYJDM-SFQUDFHCSA-N
MW238.25 g/mol
LogP2.19
Rot. Bonds4

About (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide

(1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide (PubChem CID 24741662) has the molecular formula C13H10N4O and a molecular weight of 238.25 g/mol. Its IUPAC name is (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide
PubChem CID24741662
Molecular FormulaC13H10N4O
Molecular Weight238.25 g/mol
Exact Mass238.09
IUPAC Name(1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1)C(=O)c1ccc[nH]1
InChIInChI=1S/C13H10N4O/c14-9-12(13(18)11-7-4-8-15-11)17-16-10-5-2-1-3-6-10/h1-8,15-16H/b17-12+
InChIKeyUQKZELWNFKYJDM-SFQUDFHCSA-N
XLogP2.19
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

N-anilino-2-oxopropanimidoyl cyanide
CID 830615
2-oxo-N-phenyl-2-(1H-pyrrol-2-yl)acetamide
CID 53123869
(1E)-N-anilino-2-cyclononyl-2-oxoethanimidoyl cyanide
CID 138502235
(1E)-N-anilino-2-morpholin-4-yl-2-oxoethanimidoyl cyanide
CID 12526358
3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 135775253
(1E)-2-cyclopropyl-N-(4-fluoroanilino)-2-oxoethanimidoyl cyanide
CID 6369153
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
N-(4-fluoroanilino)-3-methyl-2-oxobutanimidoyl cyanide
CID 538555
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446

Frequently Asked Questions

What is the IUPAC name of (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide?
The IUPAC name of (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide (CID 24741662) is (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide is N#C/C(=N\Nc1ccccc1)C(=O)c1ccc[nH]1.
What is the InChIKey of (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide?
The InChIKey is UQKZELWNFKYJDM-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H10N4O/c14-9-12(13(18)11-7-4-8-15-11)17-16-10-5-2-1-3-6-10/h1-8,15-16H/b17-12+.
What are the key properties of (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide?
(1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide has a molecular weight of 238.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-anilino-2-oxo-2-(1H-pyrrol-2-yl)ethanimidoyl cyanide is sourced from PubChem (CID 24741662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).