[4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane

C23H23ClNO3Os- — CID 153404224

IUPAC[4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane
SMILESN#Cc1ccc(-c2ccc(C=[Os]=O)cc2)c(Cl)c1.[CH2-]C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H8ClN.C9H15O2.O.Os/c1-10-2-5-12(6-3-10)13-7-4-11(9-16)8-14(13)15;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h1-8H;8H,1-7H2;;/q;-1;;
InChIKeyURXDNXNHIRQWRA-UHFFFAOYSA-N
MW587.12 g/mol
LogP5.21
Rot. Bonds2

About [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane

[4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane (PubChem CID 153404224) has the molecular formula C23H23ClNO3Os- and a molecular weight of 587.12 g/mol. Its IUPAC name is [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name[4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane
PubChem CID153404224
Molecular FormulaC23H23ClNO3Os-
Molecular Weight587.12 g/mol
Exact Mass588.10
IUPAC Name[4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane
SMILESN#Cc1ccc(-c2ccc(C=[Os]=O)cc2)c(Cl)c1.[CH2-]C1CCC2(CC1)OCCO2
InChIInChI=1S/C14H8ClN.C9H15O2.O.Os/c1-10-2-5-12(6-3-10)13-7-4-11(9-16)8-14(13)15;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h1-8H;8H,1-7H2;;/q;-1;;
InChIKeyURXDNXNHIRQWRA-UHFFFAOYSA-N
XLogP5.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 55.21
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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Related Compounds

8-(3-Chlorophenyl)-1,4-dioxa-spiro[4.5]decane-8-carbonitrile
CID 12595549
2-[3-chloro-4-[(2-methyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl)methyl]phenyl]propanenitrile
CID 19922616
2-[2'-[(3-Chlorophenyl)methyl]spiro[1,3-dioxolane-2,6'-adamantane]-2'-yl]propanedinitrile
CID 59337126
3-[(3-Chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 69042248
8-(3-Chloro-benzyl)-1,4-dioxa-spiro[4.5]decane-8-carbonitrile
CID 70296713
2-[3-Chloro-4-(2,2-ethylenedioxycyclohexane-1-yl methyl)phenyl]propionitrile
CID 86748800
2-[2'-[(3-Chlorophenyl)methyl]-3',7'-dimethylspiro[1,3-dioxolane-2,6'-bicyclo[3.3.1]nonane]-2'-yl]propanedinitrile
CID 143636551
8-[(3-Chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
CID 143705959
8-(3-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile;ethane
CID 143706084
2,4-Dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
CID 153404164
5-Chloro-2-phenylbenzonitrile;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
CID 153404168
8-(2-Chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 12595548

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane (CID 153404224) is [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane is N#Cc1ccc(-c2ccc(C=[Os]=O)cc2)c(Cl)c1.[CH2-]C1CCC2(CC1)OCCO2.
What is the InChIKey of [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is URXDNXNHIRQWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN.C9H15O2.O.Os/c1-10-2-5-12(6-3-10)13-7-4-11(9-16)8-14(13)15;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h1-8H;8H,1-7H2;;/q;-1;;.
What are the key properties of [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane?
[4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 587.12 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-cyanophenyl)phenyl]methylidene-oxoosmium;8-methanidyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 153404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).