5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol

C17H15NO — CID 158849311

IUPAC5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc2c(c(-c3ccc(C)c(O)c3)c1)CCC2
InChIInChI=1S/C17H15NO/c1-11-6-7-13(9-17(11)19)16-10-14(18-2)8-12-4-3-5-15(12)16/h6-10,19H,3-5H2,1H3
InChIKeyKNUFPFJXIKHOJH-UHFFFAOYSA-N
MW249.31 g/mol
LogP4.41
Rot. Bonds1

About 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol

5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol (PubChem CID 158849311) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol.

Molecular Properties

Compound Name5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol
PubChem CID158849311
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc2c(c(-c3ccc(C)c(O)c3)c1)CCC2
InChIInChI=1S/C17H15NO/c1-11-6-7-13(9-17(11)19)16-10-14(18-2)8-12-4-3-5-15(12)16/h6-10,19H,3-5H2,1H3
InChIKeyKNUFPFJXIKHOJH-UHFFFAOYSA-N
XLogP4.41
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(6-isocyano-2,3-dihydro-1H-inden-4-yl)benzoic acid
CID 140895193
5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol
CID 160796800
5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol
CID 158735774
5-(3-hydroxy-4-methylphenyl)-2-methylphenol
CID 22942672
2-(3-hydroxy-4-methylphenyl)-4,5-dimethylphenol
CID 101299255
5-(2-hydroxyphenyl)-2-methylphenol
CID 53218780
5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol
CID 158107450
3-(3-hydroxy-4-methylphenyl)-4,5-dimethylphenol
CID 101299322
4-(2,3-dihydro-1H-inden-5-yl)-2-methylphenol
CID 166178430
6-isocyano-3,4-dihydro-2H-naphthalen-1-one
CID 20814711
5-(3-fluoro-2-methylphenyl)-2-methylphenol
CID 53218846
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010

Frequently Asked Questions

What is the IUPAC name of 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol?
The IUPAC name of 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol (CID 158849311) is 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol.
What is the SMILES notation for 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol?
The canonical SMILES for 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol is [C-]#[N+]c1cc2c(c(-c3ccc(C)c(O)c3)c1)CCC2.
What is the InChIKey of 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol?
The InChIKey is KNUFPFJXIKHOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-11-6-7-13(9-17(11)19)16-10-14(18-2)8-12-4-3-5-15(12)16/h6-10,19H,3-5H2,1H3.
What are the key properties of 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol?
5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol has a molecular weight of 249.31 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol is sourced from PubChem (CID 158849311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).