1-isocyanato-1-methyl-2,3-dihydroinden-5-ol

C11H11NO2 — CID 115017736

IUPAC1-isocyanato-1-methyl-2,3-dihydroinden-5-ol
SMILESCC1(N=C=O)CCc2cc(O)ccc21
InChIInChI=1S/C11H11NO2/c1-11(12-7-13)5-4-8-6-9(14)2-3-10(8)11/h2-3,6,14H,4-5H2,1H3
InChIKeyHQPMKFQBVXYEAF-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds1

About 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol

1-isocyanato-1-methyl-2,3-dihydroinden-5-ol (PubChem CID 115017736) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol.

Molecular Properties

Compound Name1-isocyanato-1-methyl-2,3-dihydroinden-5-ol
PubChem CID115017736
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-isocyanato-1-methyl-2,3-dihydroinden-5-ol
SMILESCC1(N=C=O)CCc2cc(O)ccc21
InChIInChI=1S/C11H11NO2/c1-11(12-7-13)5-4-8-6-9(14)2-3-10(8)11/h2-3,6,14H,4-5H2,1H3
InChIKeyHQPMKFQBVXYEAF-UHFFFAOYSA-N
XLogP1.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-isocyanato-3,6-dimethyl-1,2-dihydroindene
CID 115017302
6-chloro-4-isocyanato-4-methyl-2,3-dihydro-1H-naphthalene
CID 115033067
7-hydroxy-3a,9b-dimethyl-1,2,4,5-tetrahydrocyclopenta[a]naphthalen-3-one
CID 12702349
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-[(4-hydroxyphenyl)methyl]-1-methyl-2,3-dihydroinden-5-ol
CID 162670528
1,5-dihydroxy-2,3-dihydroindene-1-carbaldehyde
CID 105437335
1-(2-hydroxy-2-methylpropyl)-1-methyl-2,3-dihydroinden-5-ol
CID 66557208
5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-ol
CID 168876491
4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
1-(hydroxymethyl)-2,3-dihydroindene-1,5-diol
CID 105438625

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol?
The IUPAC name of 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol (CID 115017736) is 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol.
What is the SMILES notation for 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol?
The canonical SMILES for 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol is CC1(N=C=O)CCc2cc(O)ccc21.
What is the InChIKey of 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol?
The InChIKey is HQPMKFQBVXYEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-11(12-7-13)5-4-8-6-9(14)2-3-10(8)11/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol?
1-isocyanato-1-methyl-2,3-dihydroinden-5-ol has a molecular weight of 189.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-methyl-2,3-dihydroinden-5-ol is sourced from PubChem (CID 115017736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).