CID 177443621

C8H9ClO — CID 177443621

IUPAC—
SMILESCl[C]O[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H9ClO/c9-5-10-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8+/m0/s1
InChIKeyXGPXYZMIBRYMMG-XLPZGREQSA-N
MW156.61 g/mol
LogP2.20
Rot. Bonds2

About CID 177443621

CID 177443621 (PubChem CID 177443621) has the molecular formula C8H9ClO and a molecular weight of 156.61 g/mol.

Molecular Properties

Compound NameCID 177443621
PubChem CID177443621
Molecular FormulaC8H9ClO
Molecular Weight156.61 g/mol
Exact Mass156.03
IUPAC Name—
SMILESCl[C]O[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H9ClO/c9-5-10-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8+/m0/s1
InChIKeyXGPXYZMIBRYMMG-XLPZGREQSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
(1S,4S,5S)-5-(methoxymethoxy)bicyclo[2.2.1]hept-2-ene
CID 101216179
5-propoxybicyclo[2.2.1]hept-2-ene
CID 22754180
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
CID 102594862
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
5-(1-cyclohexyloxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 22991726
3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol
CID 58743430
(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
CID 59080048
5-(2-cyclohexyloxyethoxy)bicyclo[2.2.1]hept-2-ene
CID 91468107
2-(2-bicyclo[2.2.1]hept-5-enyloxy)oxolane
CID 22336684
(1R)-bicyclo[2.2.1]hept-5-en-2-ol
CID 67822008

Frequently Asked Questions

What is the IUPAC name of CID 177443621?
The IUPAC name of CID 177443621 (CID 177443621) is not available.
What is the SMILES notation for CID 177443621?
The canonical SMILES for CID 177443621 is Cl[C]O[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of CID 177443621?
The InChIKey is XGPXYZMIBRYMMG-XLPZGREQSA-N. The full InChI is InChI=1S/C8H9ClO/c9-5-10-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2/t6-,7+,8+/m0/s1.
What are the key properties of CID 177443621?
CID 177443621 has a molecular weight of 156.61 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177443621 is sourced from PubChem (CID 177443621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).