1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea

C9H16N2O — CID 108911070

IUPAC1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N/C=C/C(C)C
InChIInChI=1S/C9H16N2O/c1-4-6-10-9(12)11-7-5-8(2)3/h4-5,7-8H,1,6H2,2-3H3,(H2,10,11,12)/b7-5+
InChIKeyNLSVYGOZOGWBQN-FNORWQNLSA-N
MW168.24 g/mol
LogP1.64
Rot. Bonds4

About 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea

1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea (PubChem CID 108911070) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea
PubChem CID108911070
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N/C=C/C(C)C
InChIInChI=1S/C9H16N2O/c1-4-6-10-9(12)11-7-5-8(2)3/h4-5,7-8H,1,6H2,2-3H3,(H2,10,11,12)/b7-5+
InChIKeyNLSVYGOZOGWBQN-FNORWQNLSA-N
XLogP1.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea (CID 108911070) is 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea is C=CCNC(=O)N/C=C/C(C)C.
What is the InChIKey of 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea?
The InChIKey is NLSVYGOZOGWBQN-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-6-10-9(12)11-7-5-8(2)3/h4-5,7-8H,1,6H2,2-3H3,(H2,10,11,12)/b7-5+.
What are the key properties of 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea?
1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea has a molecular weight of 168.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylbut-1-enyl]-3-prop-2-enylurea is sourced from PubChem (CID 108911070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).