2-(isocyanomethyl)-7-methyl-1H-indene

C12H11N — CID 58001403

IUPAC2-(isocyanomethyl)-7-methyl-1H-indene
SMILES[C-]#[N+]CC1=Cc2cccc(C)c2C1
InChIInChI=1S/C12H11N/c1-9-4-3-5-11-6-10(8-13-2)7-12(9)11/h3-6H,7-8H2,1H3
InChIKeyAPWQOCBCGOIDDG-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.85
Rot. Bonds1

About 2-(isocyanomethyl)-7-methyl-1H-indene

2-(isocyanomethyl)-7-methyl-1H-indene (PubChem CID 58001403) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 2-(isocyanomethyl)-7-methyl-1H-indene.

Molecular Properties

Compound Name2-(isocyanomethyl)-7-methyl-1H-indene
PubChem CID58001403
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name2-(isocyanomethyl)-7-methyl-1H-indene
SMILES[C-]#[N+]CC1=Cc2cccc(C)c2C1
InChIInChI=1S/C12H11N/c1-9-4-3-5-11-6-10(8-13-2)7-12(9)11/h3-6H,7-8H2,1H3
InChIKeyAPWQOCBCGOIDDG-UHFFFAOYSA-N
XLogP2.85
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-(isocyanomethyl)-7-methyl-1H-indene?
The IUPAC name of 2-(isocyanomethyl)-7-methyl-1H-indene (CID 58001403) is 2-(isocyanomethyl)-7-methyl-1H-indene.
What is the SMILES notation for 2-(isocyanomethyl)-7-methyl-1H-indene?
The canonical SMILES for 2-(isocyanomethyl)-7-methyl-1H-indene is [C-]#[N+]CC1=Cc2cccc(C)c2C1.
What is the InChIKey of 2-(isocyanomethyl)-7-methyl-1H-indene?
The InChIKey is APWQOCBCGOIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c1-9-4-3-5-11-6-10(8-13-2)7-12(9)11/h3-6H,7-8H2,1H3.
What are the key properties of 2-(isocyanomethyl)-7-methyl-1H-indene?
2-(isocyanomethyl)-7-methyl-1H-indene has a molecular weight of 169.23 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)-7-methyl-1H-indene is sourced from PubChem (CID 58001403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).