[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea

C13H16N2O — CID 144524368

IUPAC[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea
SMILESC=C/C(=c1/ccccc1=C)[C@@H](C)NC(N)=O
InChIInChI=1S/C13H16N2O/c1-4-11(10(3)15-13(14)16)12-8-6-5-7-9(12)2/h4-8,10H,1-2H2,3H3,(H3,14,15,16)/b12-11+/t10-/m1/s1
InChIKeyJPQKUBNOYSXSKT-PJSNMCHCSA-N
MW216.28 g/mol
LogP0.49
Rot. Bonds3

About [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea

[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea (PubChem CID 144524368) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea.

Molecular Properties

Compound Name[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea
PubChem CID144524368
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea
SMILESC=C/C(=c1/ccccc1=C)[C@@H](C)NC(N)=O
InChIInChI=1S/C13H16N2O/c1-4-11(10(3)15-13(14)16)12-8-6-5-7-9(12)2/h4-8,10H,1-2H2,3H3,(H3,14,15,16)/b12-11+/t10-/m1/s1
InChIKeyJPQKUBNOYSXSKT-PJSNMCHCSA-N
XLogP0.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea?
The IUPAC name of [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea (CID 144524368) is [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea.
What is the SMILES notation for [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea?
The canonical SMILES for [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea is C=C/C(=c1/ccccc1=C)[C@@H](C)NC(N)=O.
What is the InChIKey of [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea?
The InChIKey is JPQKUBNOYSXSKT-PJSNMCHCSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-11(10(3)15-13(14)16)12-8-6-5-7-9(12)2/h4-8,10H,1-2H2,3H3,(H3,14,15,16)/b12-11+/t10-/m1/s1.
What are the key properties of [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea?
[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea has a molecular weight of 216.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea is sourced from PubChem (CID 144524368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).