acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate

C14H14N2O6 — CID 141172873

IUPACacetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
SMILESCOc1ccc(N/C=C(\C#N)C(=O)OOC(C)=O)cc1OC
InChIInChI=1S/C14H14N2O6/c1-9(17)21-22-14(18)10(7-15)8-16-11-4-5-12(19-2)13(6-11)20-3/h4-6,8,16H,1-3H3/b10-8+
InChIKeyPYDJGYKDXRNDTP-CSKARUKUSA-N
MW306.27 g/mol
LogP1.54
Rot. Bonds5

About acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate

acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate (PubChem CID 141172873) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate.

Molecular Properties

Compound Nameacetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
PubChem CID141172873
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Nameacetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
SMILESCOc1ccc(N/C=C(\C#N)C(=O)OOC(C)=O)cc1OC
InChIInChI=1S/C14H14N2O6/c1-9(17)21-22-14(18)10(7-15)8-16-11-4-5-12(19-2)13(6-11)20-3/h4-6,8,16H,1-3H3/b10-8+
InChIKeyPYDJGYKDXRNDTP-CSKARUKUSA-N
XLogP1.54
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859945

Frequently Asked Questions

What is the IUPAC name of acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate?
The IUPAC name of acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate (CID 141172873) is acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate.
What is the SMILES notation for acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate?
The canonical SMILES for acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate is COc1ccc(N/C=C(\C#N)C(=O)OOC(C)=O)cc1OC.
What is the InChIKey of acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate?
The InChIKey is PYDJGYKDXRNDTP-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-9(17)21-22-14(18)10(7-15)8-16-11-4-5-12(19-2)13(6-11)20-3/h4-6,8,16H,1-3H3/b10-8+.
What are the key properties of acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate?
acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate has a molecular weight of 306.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate is sourced from PubChem (CID 141172873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).