6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one

C22H21NO2 — CID 58197321

IUPAC6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C22H21NO2/c1-23-18-5-3-4-15(12-18)16-6-7-17-14-22(21(24)20(17)13-16)10-8-19(25-2)9-11-22/h3-7,12-13,19H,8-11,14H2,2H3
InChIKeyDAJGUAXXVXPSPW-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.22
Rot. Bonds2

About 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one

6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58197321) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58197321
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C22H21NO2/c1-23-18-5-3-4-15(12-18)16-6-7-17-14-22(21(24)20(17)13-16)10-8-19(25-2)9-11-22/h3-7,12-13,19H,8-11,14H2,2H3
InChIKeyDAJGUAXXVXPSPW-UHFFFAOYSA-N
XLogP5.22
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58197321) is 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is DAJGUAXXVXPSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-23-18-5-3-4-15(12-18)16-6-7-17-14-22(21(24)20(17)13-16)10-8-19(25-2)9-11-22/h3-7,12-13,19H,8-11,14H2,2H3.
What are the key properties of 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one?
6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 331.42 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-isocyanophenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).