CID 59054906

C9H12OPY- — CID 59054906

IUPAC—
SMILESC#C[C@]12CC1C[C@H](OP)[C-]2C.[Y]
InChIInChI=1S/C9H12OP.Y/c1-3-9-5-7(9)4-8(10-11)6(9)2;/h1,7-8H,4-5,11H2,2H3;/q-1;/t7?,8-,9+;/m0./s1
InChIKeyNOXGVFBOVWZTTO-ZKKFVHNYSA-N
MW256.07 g/mol
LogP1.80
Rot. Bonds1

About CID 59054906

CID 59054906 (PubChem CID 59054906) has the molecular formula C9H12OPY- and a molecular weight of 256.07 g/mol.

Molecular Properties

Compound NameCID 59054906
PubChem CID59054906
Molecular FormulaC9H12OPY-
Molecular Weight256.07 g/mol
Exact Mass255.97
IUPAC Name—
SMILESC#C[C@]12CC1C[C@H](OP)[C-]2C.[Y]
InChIInChI=1S/C9H12OP.Y/c1-3-9-5-7(9)4-8(10-11)6(9)2;/h1,7-8H,4-5,11H2,2H3;/q-1;/t7?,8-,9+;/m0./s1
InChIKeyNOXGVFBOVWZTTO-ZKKFVHNYSA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59054906?
The IUPAC name of CID 59054906 (CID 59054906) is not available.
What is the SMILES notation for CID 59054906?
The canonical SMILES for CID 59054906 is C#C[C@]12CC1C[C@H](OP)[C-]2C.[Y].
What is the InChIKey of CID 59054906?
The InChIKey is NOXGVFBOVWZTTO-ZKKFVHNYSA-N. The full InChI is InChI=1S/C9H12OP.Y/c1-3-9-5-7(9)4-8(10-11)6(9)2;/h1,7-8H,4-5,11H2,2H3;/q-1;/t7?,8-,9+;/m0./s1.
What are the key properties of CID 59054906?
CID 59054906 has a molecular weight of 256.07 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59054906 is sourced from PubChem (CID 59054906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).