2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide

C8H9N3O2 — CID 88683228

IUPAC2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide
SMILESC=C=CCNC(=O)C(C#N)=NOC
InChIInChI=1S/C8H9N3O2/c1-3-4-5-10-8(12)7(6-9)11-13-2/h4H,1,5H2,2H3,(H,10,12)
InChIKeyPCWDKACKGBPMFV-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.03
Rot. Bonds4

About 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide

2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide (PubChem CID 88683228) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide
PubChem CID88683228
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide
SMILESC=C=CCNC(=O)C(C#N)=NOC
InChIInChI=1S/C8H9N3O2/c1-3-4-5-10-8(12)7(6-9)11-13-2/h4H,1,5H2,2H3,(H,10,12)
InChIKeyPCWDKACKGBPMFV-UHFFFAOYSA-N
XLogP-0.03
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethanimidoyl cyanide
CID 54155508
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 5364079
(2-cyano-2-methoxyiminoacetyl)carbamic acid
CID 91248442
2-acetamido-N-methoxy-2-oxoethanimidoyl cyanide
CID 91361912
2-(cyclopropylmethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 154103046
(1E)-N-methoxy-2-oxo-2-[(2E)-2-(2,2,2-trichloroethylidene)hydrazinyl]ethanimidoyl cyanide
CID 117063855
(1Z)-2-(cyclopropylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 88846142
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
CID 23274937
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
CID 23275236
(1Z)-2-[(5-chloro-2-pyridinyl)amino]-N-methoxy-2-oxoethanimidoyl cyanide
CID 134122207
[(Z)-[1-cyano-2-(methylamino)-2-oxoethylidene]amino] acetate
CID 21409341
methyl 2-oxohexa-4,5-dienoate
CID 164853093

Frequently Asked Questions

What is the IUPAC name of 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide (CID 88683228) is 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide is C=C=CCNC(=O)C(C#N)=NOC.
What is the InChIKey of 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
The InChIKey is PCWDKACKGBPMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-3-4-5-10-8(12)7(6-9)11-13-2/h4H,1,5H2,2H3,(H,10,12).
What are the key properties of 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide has a molecular weight of 179.18 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(buta-2,3-dienylamino)-N-methoxy-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 88683228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).