(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide

C12H13N5O4 — CID 11449178

IUPAC(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide
SMILESCOCCNC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N5O4/c1-21-7-6-14-12(18)11(8-13)16-15-9-2-4-10(5-3-9)17(19)20/h2-5,15H,6-7H2,1H3,(H,14,18)/b16-11-
InChIKeyYFHBLZHAGNZBJJ-WJDWOHSUSA-N
MW291.27 g/mol
LogP0.65
Rot. Bonds7

About (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide

(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide (PubChem CID 11449178) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide
PubChem CID11449178
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide
SMILESCOCCNC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N5O4/c1-21-7-6-14-12(18)11(8-13)16-15-9-2-4-10(5-3-9)17(19)20/h2-5,15H,6-7H2,1H3,(H,14,18)/b16-11-
InChIKeyYFHBLZHAGNZBJJ-WJDWOHSUSA-N
XLogP0.65
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
2-methylpropyl (2Z)-2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 5361268
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782
1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
(1Z)-2-hydrazinyl-N-(3-nitroanilino)-2-oxoethanimidoyl cyanide
CID 6523367
(2E)-2-cyano-2-hydroxyimino-N-(4-nitrophenyl)acetamide
CID 51031216
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide (CID 11449178) is (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide is COCCNC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is YFHBLZHAGNZBJJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-21-7-6-14-12(18)11(8-13)16-15-9-2-4-10(5-3-9)17(19)20/h2-5,15H,6-7H2,1H3,(H,14,18)/b16-11-.
What are the key properties of (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide?
(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 291.27 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 11449178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).