4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene

C11H10ClNO — CID 117296989

IUPAC4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
SMILESO=C=NCc1cc(Cl)c2c(c1)CCC2
InChIInChI=1S/C11H10ClNO/c12-11-5-8(6-13-7-14)4-9-2-1-3-10(9)11/h4-5H,1-3,6H2
InChIKeyUWAFSGKDTQDPLF-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.66
Rot. Bonds2

About 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene

4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene (PubChem CID 117296989) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
PubChem CID117296989
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
SMILESO=C=NCc1cc(Cl)c2c(c1)CCC2
InChIInChI=1S/C11H10ClNO/c12-11-5-8(6-13-7-14)4-9-2-1-3-10(9)11/h4-5H,1-3,6H2
InChIKeyUWAFSGKDTQDPLF-UHFFFAOYSA-N
XLogP2.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The IUPAC name of 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene (CID 117296989) is 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The canonical SMILES for 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene is O=C=NCc1cc(Cl)c2c(c1)CCC2.
What is the InChIKey of 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The InChIKey is UWAFSGKDTQDPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c12-11-5-8(6-13-7-14)4-9-2-1-3-10(9)11/h4-5H,1-3,6H2.
What are the key properties of 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene?
4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene has a molecular weight of 207.66 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 117296989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).