1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium

C11H17ClOTi — CID 88524321

IUPAC1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium
SMILESCCO.ClC1C=CC2=C1CCCC2.[Ti]
InChIInChI=1S/C9H11Cl.C2H6O.Ti/c10-9-6-5-7-3-1-2-4-8(7)9;1-2-3;/h5-6,9H,1-4H2;3H,2H2,1H3;
InChIKeyNBJBJWBKVAONKK-UHFFFAOYSA-N
MW248.58 g/mol
LogP3.03
Rot. Bonds

About 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium

1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium (PubChem CID 88524321) has the molecular formula C11H17ClOTi and a molecular weight of 248.58 g/mol. Its IUPAC name is 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium.

Molecular Properties

Compound Name1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium
PubChem CID88524321
Molecular FormulaC11H17ClOTi
Molecular Weight248.58 g/mol
Exact Mass248.04
IUPAC Name1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium
SMILESCCO.ClC1C=CC2=C1CCCC2.[Ti]
InChIInChI=1S/C9H11Cl.C2H6O.Ti/c10-9-6-5-7-3-1-2-4-8(7)9;1-2-3;/h5-6,9H,1-4H2;3H,2H2,1H3;
InChIKeyNBJBJWBKVAONKK-UHFFFAOYSA-N
XLogP3.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium?
The IUPAC name of 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium (CID 88524321) is 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium.
What is the SMILES notation for 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium?
The canonical SMILES for 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium is CCO.ClC1C=CC2=C1CCCC2.[Ti].
What is the InChIKey of 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium?
The InChIKey is NBJBJWBKVAONKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.C2H6O.Ti/c10-9-6-5-7-3-1-2-4-8(7)9;1-2-3;/h5-6,9H,1-4H2;3H,2H2,1H3;.
What are the key properties of 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium?
1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium has a molecular weight of 248.58 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,5,6,7-tetrahydro-1H-indene;ethanol;titanium is sourced from PubChem (CID 88524321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).