ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate

C9H13N3O2 — CID 5285263

IUPACethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N=C/N(C)C
InChIInChI=1S/C9H13N3O2/c1-4-14-9(13)8(5-10)6-11-7-12(2)3/h6-7H,4H2,1-3H3/b8-6+,11-7+
InChIKeyRENBKRQOHIPUHV-JMFBPXTISA-N
MW195.22 g/mol
LogP0.55
Rot. Bonds4

About ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate

ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate (PubChem CID 5285263) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
PubChem CID5285263
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N=C/N(C)C
InChIInChI=1S/C9H13N3O2/c1-4-14-9(13)8(5-10)6-11-7-12(2)3/h6-7H,4H2,1-3H3/b8-6+,11-7+
InChIKeyRENBKRQOHIPUHV-JMFBPXTISA-N
XLogP0.55
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
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ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
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ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
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ethyl (2Z,4E)-2-cyano-5-(dimethylamino)-3-ethoxy-4-methylpenta-2,4-dienoate
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ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
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ethyl (E)-2-cyano-3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]prop-2-enoate
CID 18274056

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate (CID 5285263) is ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate is CCOC(=O)/C(C#N)=C/N=C/N(C)C.
What is the InChIKey of ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate?
The InChIKey is RENBKRQOHIPUHV-JMFBPXTISA-N. The full InChI is InChI=1S/C9H13N3O2/c1-4-14-9(13)8(5-10)6-11-7-12(2)3/h6-7H,4H2,1-3H3/b8-6+,11-7+.
What are the key properties of ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate?
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate has a molecular weight of 195.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate is sourced from PubChem (CID 5285263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).