methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate

C11H13N5O2 — CID 134987352

IUPACmethyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate
SMILESCOC(=O)C(C#N)=C(NCCC#N)NCCC#N
InChIInChI=1S/C11H13N5O2/c1-18-11(17)9(8-14)10(15-6-2-4-12)16-7-3-5-13/h15-16H,2-3,6-7H2,1H3
InChIKeyAWZWSKYSRUWJDK-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.10
Rot. Bonds7

About methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate

methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate (PubChem CID 134987352) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate
PubChem CID134987352
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Namemethyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate
SMILESCOC(=O)C(C#N)=C(NCCC#N)NCCC#N
InChIInChI=1S/C11H13N5O2/c1-18-11(17)9(8-14)10(15-6-2-4-12)16-7-3-5-13/h15-16H,2-3,6-7H2,1H3
InChIKeyAWZWSKYSRUWJDK-UHFFFAOYSA-N
XLogP-0.10
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-cyanoethyl)-3-ethylurea
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N-(2-cyanoethyl)butanamide
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methyl 2-cyano-3-(dimethylamino)but-2-enoate
CID 123934872
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
1-acetamido-3-(2-cyanoethyl)urea
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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate (CID 134987352) is methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate is COC(=O)C(C#N)=C(NCCC#N)NCCC#N.
What is the InChIKey of methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate?
The InChIKey is AWZWSKYSRUWJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-18-11(17)9(8-14)10(15-6-2-4-12)16-7-3-5-13/h15-16H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate?
methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate has a molecular weight of 247.26 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate is sourced from PubChem (CID 134987352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).