(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide

C12H13ClN4O — CID 14012285

IUPAC(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide
SMILESCCCc1c(Cl)cccc1N/N=C(\C#N)C(N)=O
InChIInChI=1S/C12H13ClN4O/c1-2-4-8-9(13)5-3-6-10(8)16-17-11(7-14)12(15)18/h3,5-6,16H,2,4H2,1H3,(H2,15,18)/b17-11+
InChIKeyKOLLXMYNJMQXSR-GZTJUZNOSA-N
MW264.72 g/mol
LogP2.07
Rot. Bonds5

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

(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide (PubChem CID 14012285) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide
PubChem CID14012285
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide
SMILESCCCc1c(Cl)cccc1N/N=C(\C#N)C(N)=O
InChIInChI=1S/C12H13ClN4O/c1-2-4-8-9(13)5-3-6-10(8)16-17-11(7-14)12(15)18/h3,5-6,16H,2,4H2,1H3,(H2,15,18)/b17-11+
InChIKeyKOLLXMYNJMQXSR-GZTJUZNOSA-N
XLogP2.07
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1Z)-2-amino-N-(2-bromoanilino)-2-oxoethanimidoyl cyanide
CID 122231732
(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 87996914
2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 86045353
2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
CID 139142208
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
3-chloro-2-propylphenol
CID 15747295
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
(1E)-N-(3-acetylanilino)-2-amino-2-oxoethanimidoyl cyanide
CID 5392743
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 78155274
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272

Frequently Asked Questions

What is the IUPAC name of (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide (CID 14012285) is (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide is CCCc1c(Cl)cccc1N/N=C(\C#N)C(N)=O.
What is the InChIKey of (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is KOLLXMYNJMQXSR-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-4-8-9(13)5-3-6-10(8)16-17-11(7-14)12(15)18/h3,5-6,16H,2,4H2,1H3,(H2,15,18)/b17-11+.
What are the key properties of (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 264.72 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 14012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).