1-[(E)-but-2-en-2-yl]-3-methylurea

C6H12N2O — CID 142021830

IUPAC1-[(E)-but-2-en-2-yl]-3-methylurea
SMILESC/C=C(\C)NC(=O)NC
InChIInChI=1S/C6H12N2O/c1-4-5(2)8-6(9)7-3/h4H,1-3H3,(H2,7,8,9)/b5-4+
InChIKeyYSCANQIKXXIEEL-SNAWJCMRSA-N
MW128.17 g/mol
LogP0.84
Rot. Bonds1

About 1-[(E)-but-2-en-2-yl]-3-methylurea

1-[(E)-but-2-en-2-yl]-3-methylurea (PubChem CID 142021830) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-3-methylurea
PubChem CID142021830
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name1-[(E)-but-2-en-2-yl]-3-methylurea
SMILESC/C=C(\C)NC(=O)NC
InChIInChI=1S/C6H12N2O/c1-4-5(2)8-6(9)7-3/h4H,1-3H3,(H2,7,8,9)/b5-4+
InChIKeyYSCANQIKXXIEEL-SNAWJCMRSA-N
XLogP0.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3-methylurea?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-3-methylurea (CID 142021830) is 1-[(E)-but-2-en-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3-methylurea?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3-methylurea is C/C=C(\C)NC(=O)NC.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3-methylurea?
The InChIKey is YSCANQIKXXIEEL-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H12N2O/c1-4-5(2)8-6(9)7-3/h4H,1-3H3,(H2,7,8,9)/b5-4+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-3-methylurea?
1-[(E)-but-2-en-2-yl]-3-methylurea has a molecular weight of 128.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-3-methylurea is sourced from PubChem (CID 142021830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).