[(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol

C9H12N2O — CID 156530197

IUPAC[(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol
SMILESOCc1n[nH]c2c1C[C@@H]1CC1C2
InChIInChI=1S/C9H12N2O/c12-4-9-7-2-5-1-6(5)3-8(7)10-11-9/h5-6,12H,1-4H2,(H,10,11)/t5-,6?/m0/s1
InChIKeyVHURXNHHMCATFB-ZBHICJROSA-N
MW164.21 g/mol
LogP0.64
Rot. Bonds1

About [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol

[(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol (PubChem CID 156530197) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol.

Molecular Properties

Compound Name[(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol
PubChem CID156530197
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name[(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol
SMILESOCc1n[nH]c2c1C[C@@H]1CC1C2
InChIInChI=1S/C9H12N2O/c12-4-9-7-2-5-1-6(5)3-8(7)10-11-9/h5-6,12H,1-4H2,(H,10,11)/t5-,6?/m0/s1
InChIKeyVHURXNHHMCATFB-ZBHICJROSA-N
XLogP0.64
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol?
The IUPAC name of [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol (CID 156530197) is [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol.
What is the SMILES notation for [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol?
The canonical SMILES for [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol is OCc1n[nH]c2c1C[C@@H]1CC1C2.
What is the InChIKey of [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol?
The InChIKey is VHURXNHHMCATFB-ZBHICJROSA-N. The full InChI is InChI=1S/C9H12N2O/c12-4-9-7-2-5-1-6(5)3-8(7)10-11-9/h5-6,12H,1-4H2,(H,10,11)/t5-,6?/m0/s1.
What are the key properties of [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol?
[(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol has a molecular weight of 164.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]methanol is sourced from PubChem (CID 156530197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).