3-methylbuta-1,3-dien-2-ylurea

C6H10N2O — CID 87486059

IUPAC3-methylbuta-1,3-dien-2-ylurea
SMILESC=C(C)C(=C)NC(N)=O
InChIInChI=1S/C6H10N2O/c1-4(2)5(3)8-6(7)9/h1,3H2,2H3,(H3,7,8,9)
InChIKeyCXECWRTWEUNQEP-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.74
Rot. Bonds2

About 3-methylbuta-1,3-dien-2-ylurea

3-methylbuta-1,3-dien-2-ylurea (PubChem CID 87486059) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-methylbuta-1,3-dien-2-ylurea.

Molecular Properties

Compound Name3-methylbuta-1,3-dien-2-ylurea
PubChem CID87486059
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name3-methylbuta-1,3-dien-2-ylurea
SMILESC=C(C)C(=C)NC(N)=O
InChIInChI=1S/C6H10N2O/c1-4(2)5(3)8-6(7)9/h1,3H2,2H3,(H3,7,8,9)
InChIKeyCXECWRTWEUNQEP-UHFFFAOYSA-N
XLogP0.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dien-2-ylurea?
The IUPAC name of 3-methylbuta-1,3-dien-2-ylurea (CID 87486059) is 3-methylbuta-1,3-dien-2-ylurea.
What is the SMILES notation for 3-methylbuta-1,3-dien-2-ylurea?
The canonical SMILES for 3-methylbuta-1,3-dien-2-ylurea is C=C(C)C(=C)NC(N)=O.
What is the InChIKey of 3-methylbuta-1,3-dien-2-ylurea?
The InChIKey is CXECWRTWEUNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-4(2)5(3)8-6(7)9/h1,3H2,2H3,(H3,7,8,9).
What are the key properties of 3-methylbuta-1,3-dien-2-ylurea?
3-methylbuta-1,3-dien-2-ylurea has a molecular weight of 126.16 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dien-2-ylurea is sourced from PubChem (CID 87486059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).