ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate

C13H12N2O5 — CID 54285299

IUPACethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
SMILESCCOC(=O)C(C#N)=NOC(=O)OCc1ccccc1
InChIInChI=1S/C13H12N2O5/c1-2-18-12(16)11(8-14)15-20-13(17)19-9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyRTQZMFXONIYPJH-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate

ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate (PubChem CID 54285299) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
PubChem CID54285299
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
SMILESCCOC(=O)C(C#N)=NOC(=O)OCc1ccccc1
InChIInChI=1S/C13H12N2O5/c1-2-18-12(16)11(8-14)15-20-13(17)19-9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKeyRTQZMFXONIYPJH-UHFFFAOYSA-N
XLogP1.78
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
CID 59360861
ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate
CID 88839635
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
ethyl [(E)-4-phenylbutan-2-ylideneamino] carbonate
CID 15527889
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619
ethyl (Z)-3-cyano-3-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)prop-2-enoate
CID 11439279
ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
benzyl propanoate;hydrochloride
CID 140986165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate?
The IUPAC name of ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate (CID 54285299) is ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate.
What is the SMILES notation for ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate?
The canonical SMILES for ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate is CCOC(=O)C(C#N)=NOC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate?
The InChIKey is RTQZMFXONIYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-18-12(16)11(8-14)15-20-13(17)19-9-10-6-4-3-5-7-10/h3-7H,2,9H2,1H3.
What are the key properties of ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate?
ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate has a molecular weight of 276.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate is sourced from PubChem (CID 54285299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).