(E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide

C8H12N4O2 — CID 6508082

IUPAC(E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide
SMILESCC(C)NC(=O)N/C=C(\C#N)C(N)=O
InChIInChI=1S/C8H12N4O2/c1-5(2)12-8(14)11-4-6(3-9)7(10)13/h4-5H,1-2H3,(H2,10,13)(H2,11,12,14)/b6-4+
InChIKeyBRULNFQXZCEGNF-GQCTYLIASA-N
MW196.21 g/mol
LogP-0.41
Rot. Bonds3

About (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide

(E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide (PubChem CID 6508082) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide
PubChem CID6508082
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name(E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide
SMILESCC(C)NC(=O)N/C=C(\C#N)C(N)=O
InChIInChI=1S/C8H12N4O2/c1-5(2)12-8(14)11-4-6(3-9)7(10)13/h4-5H,1-2H3,(H2,10,13)(H2,11,12,14)/b6-4+
InChIKeyBRULNFQXZCEGNF-GQCTYLIASA-N
XLogP-0.41
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide (CID 6508082) is (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide is CC(C)NC(=O)N/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide?
The InChIKey is BRULNFQXZCEGNF-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12N4O2/c1-5(2)12-8(14)11-4-6(3-9)7(10)13/h4-5H,1-2H3,(H2,10,13)(H2,11,12,14)/b6-4+.
What are the key properties of (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide?
(E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide has a molecular weight of 196.21 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(propan-2-ylcarbamoylamino)prop-2-enamide is sourced from PubChem (CID 6508082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).