(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide

C11H10N4O2 — CID 5392743

IUPAC(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide
SMILESCC(=O)c1cccc(N/N=C(\C#N)C(N)=O)c1
InChIInChI=1S/C11H10N4O2/c1-7(16)8-3-2-4-9(5-8)14-15-10(6-12)11(13)17/h2-5,14H,1H3,(H2,13,17)/b15-10+
InChIKeyAVUUMEKNKPTOJD-XNTDXEJSSA-N
MW230.23 g/mol
LogP0.67
Rot. Bonds4

About (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide

(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide (PubChem CID 5392743) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide
PubChem CID5392743
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide
SMILESCC(=O)c1cccc(N/N=C(\C#N)C(N)=O)c1
InChIInChI=1S/C11H10N4O2/c1-7(16)8-3-2-4-9(5-8)14-15-10(6-12)11(13)17/h2-5,14H,1H3,(H2,13,17)/b15-10+
InChIKeyAVUUMEKNKPTOJD-XNTDXEJSSA-N
XLogP0.67
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-(3-acetylanilino)-2-amino-2-sulfanylideneethanimidoyl cyanide
CID 5420075
(1Z)-2-amino-N-[3-(ethylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976316
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide
CID 167211260
N-anilino-2-oxopropanimidoyl cyanide
CID 830615
(1Z)-2-amino-2-imino-N-[3-(2-methylpropylcarbamoyl)anilino]ethanimidoyl cyanide
CID 172976686
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide (CID 5392743) is (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide is CC(=O)c1cccc(N/N=C(\C#N)C(N)=O)c1.
What is the InChIKey of (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide?
The InChIKey is AVUUMEKNKPTOJD-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-7(16)8-3-2-4-9(5-8)14-15-10(6-12)11(13)17/h2-5,14H,1H3,(H2,13,17)/b15-10+.
What are the key properties of (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide?
(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide has a molecular weight of 230.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 5392743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).