5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium

C22H22ClNO3Os-2 — CID 153404168

IUPAC5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
SMILESN#Cc1cc(Cl)ccc1-c1cc[c-]cc1.O=[Os].[CH2-]C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H7ClN.C9H15O2.O.Os/c14-12-6-7-13(11(8-12)9-15)10-4-2-1-3-5-10;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h2-8H;8H,1-7H2;;/q2*-1;;
InChIKeyFFHFDCRXPHCWDQ-UHFFFAOYSA-N
MW574.11 g/mol
LogP5.31
Rot. Bonds1

About 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium

5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium (PubChem CID 153404168) has the molecular formula C22H22ClNO3Os-2 and a molecular weight of 574.11 g/mol. Its IUPAC name is 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium.

Molecular Properties

Compound Name5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
PubChem CID153404168
Molecular FormulaC22H22ClNO3Os-2
Molecular Weight574.11 g/mol
Exact Mass575.09
IUPAC Name5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
SMILESN#Cc1cc(Cl)ccc1-c1cc[c-]cc1.O=[Os].[CH2-]C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H7ClN.C9H15O2.O.Os/c14-12-6-7-13(11(8-12)9-15)10-4-2-1-3-5-10;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h2-8H;8H,1-7H2;;/q2*-1;;
InChIKeyFFHFDCRXPHCWDQ-UHFFFAOYSA-N
XLogP5.31
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.11
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
The IUPAC name of 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium (CID 153404168) is 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium.
What is the SMILES notation for 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
The canonical SMILES for 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium is N#Cc1cc(Cl)ccc1-c1cc[c-]cc1.O=[Os].[CH2-]C1CCC2(CC1)OCCO2.
What is the InChIKey of 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
The InChIKey is FFHFDCRXPHCWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN.C9H15O2.O.Os/c14-12-6-7-13(11(8-12)9-15)10-4-2-1-3-5-10;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h2-8H;8H,1-7H2;;/q2*-1;;.
What are the key properties of 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium has a molecular weight of 574.11 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium is sourced from PubChem (CID 153404168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).