(E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea

C8H12N2O2 — CID 141038526

IUPAC(E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea
SMILESC/C=C(\C)C(=O)/C(C)=N/C(N)=O
InChIInChI=1S/C8H12N2O2/c1-4-5(2)7(11)6(3)10-8(9)12/h4H,1-3H3,(H2,9,12)/b5-4+,10-6+
InChIKeyJSBXZAVPTZTQIQ-UMCKCUICSA-N
MW168.20 g/mol
LogP1.06
Rot. Bonds2

About (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea

(E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea (PubChem CID 141038526) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea.

Molecular Properties

Compound Name(E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea
PubChem CID141038526
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea
SMILESC/C=C(\C)C(=O)/C(C)=N/C(N)=O
InChIInChI=1S/C8H12N2O2/c1-4-5(2)7(11)6(3)10-8(9)12/h4H,1-3H3,(H2,9,12)/b5-4+,10-6+
InChIKeyJSBXZAVPTZTQIQ-UMCKCUICSA-N
XLogP1.06
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-3,5-dimethyl-4-benzoquinone imine
CID 126483
N-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
CID 129756862
N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
CID 129756902
N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-urea
CID 129756935
N-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
CID 129757220
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)urea
CID 129757285
N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-urea
CID 129757340
(4-Methyl-3-oxopent-4-en-2-ylidene)urea
CID 57027379
(5Z)-5-ethanimidoyl-2-methylhepta-2,5-dien-4-one
CID 123220309
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831
N-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
CID 129144655
4-Imino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 163958560

Frequently Asked Questions

What is the IUPAC name of (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea?
The IUPAC name of (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea (CID 141038526) is (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea.
What is the SMILES notation for (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea?
The canonical SMILES for (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea is C/C=C(\C)C(=O)/C(C)=N/C(N)=O.
What is the InChIKey of (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea?
The InChIKey is JSBXZAVPTZTQIQ-UMCKCUICSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-5(2)7(11)6(3)10-8(9)12/h4H,1-3H3,(H2,9,12)/b5-4+,10-6+.
What are the key properties of (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea?
(E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea has a molecular weight of 168.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(E)-4-methyl-3-oxohex-4-en-2-ylidene]urea is sourced from PubChem (CID 141038526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).