bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid

C15H11NO2 — CID 18380752

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid
SMILESC#Cc1ccccc1NC(=O)O.c1cc2ccc1-2
InChIInChI=1S/C9H7NO2.C6H4/c1-2-7-5-3-4-6-8(7)10-9(11)12;1-2-6-4-3-5(1)6/h1,3-6,10H,(H,11,12);1-4H
InChIKeyQINKRFLCFVOKAP-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.42
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid

bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid (PubChem CID 18380752) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid
PubChem CID18380752
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid
SMILESC#Cc1ccccc1NC(=O)O.c1cc2ccc1-2
InChIInChI=1S/C9H7NO2.C6H4/c1-2-7-5-3-4-6-8(7)10-9(11)12;1-2-6-4-3-5(1)6/h1,3-6,10H,(H,11,12);1-4H
InChIKeyQINKRFLCFVOKAP-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethynylphenyl)prop-2-enamide
CID 130014031
2-bromo-N-(2-ethynylphenyl)acetamide
CID 165452021
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
CID 22327927
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
1-[2-(2-ethynylanilino)phenyl]ethanone
CID 155291748
(2-bromophenyl)carbamic acid
CID 15021878
2-ethynyl-N-phenylbenzamide
CID 25216325
[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline
CID 21083105
(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
2-ethynyl-N-propan-2-ylaniline
CID 118111818
N-(2-cyanophenyl)-4-methylbenzamide
CID 2542047

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid (CID 18380752) is bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid is C#Cc1ccccc1NC(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid?
The InChIKey is QINKRFLCFVOKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C6H4/c1-2-7-5-3-4-6-8(7)10-9(11)12;1-2-6-4-3-5(1)6/h1,3-6,10H,(H,11,12);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid has a molecular weight of 237.26 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid is sourced from PubChem (CID 18380752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).