(7-ethynylcyclohepta-1,4,6-trien-1-yl)urea

C10H10N2O — CID 123371352

IUPAC(7-ethynylcyclohepta-1,4,6-trien-1-yl)urea
SMILESC#CC1=CC=CCC=C1NC(N)=O
InChIInChI=1S/C10H10N2O/c1-2-8-6-4-3-5-7-9(8)12-10(11)13/h1,3-4,6-7H,5H2,(H3,11,12,13)
InChIKeyUAIDXKZHMYQTCQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.06
Rot. Bonds1

About (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea

(7-ethynylcyclohepta-1,4,6-trien-1-yl)urea (PubChem CID 123371352) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea.

Molecular Properties

Compound Name(7-ethynylcyclohepta-1,4,6-trien-1-yl)urea
PubChem CID123371352
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name(7-ethynylcyclohepta-1,4,6-trien-1-yl)urea
SMILESC#CC1=CC=CCC=C1NC(N)=O
InChIInChI=1S/C10H10N2O/c1-2-8-6-4-3-5-7-9(8)12-10(11)13/h1,3-4,6-7H,5H2,(H3,11,12,13)
InChIKeyUAIDXKZHMYQTCQ-UHFFFAOYSA-N
XLogP1.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea?
The IUPAC name of (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea (CID 123371352) is (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea.
What is the SMILES notation for (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea?
The canonical SMILES for (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea is C#CC1=CC=CCC=C1NC(N)=O.
What is the InChIKey of (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea?
The InChIKey is UAIDXKZHMYQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-2-8-6-4-3-5-7-9(8)12-10(11)13/h1,3-4,6-7H,5H2,(H3,11,12,13).
What are the key properties of (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea?
(7-ethynylcyclohepta-1,4,6-trien-1-yl)urea has a molecular weight of 174.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethynylcyclohepta-1,4,6-trien-1-yl)urea is sourced from PubChem (CID 123371352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).