1,3,3-Trimethyl-2-Methyleneindoline

CAS: 118-12-7 | C12H15N

2D Structure

Loading 3D structure...

CAS Registry Number

118-12-7

SMILES

C=C1N(C)c2ccccc2C1(C)C

InChI Key

ZTUKGBOUHWYFGC-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	173.26 g/mol	CAS Common Chemistry
	173.25899999999996 g/mol	RDKit
	173.259 g/mol	RDKit
Canonical SMILES	C=C1N(C=2C=CC=CC2C1(C)C)C	CAS Common Chemistry
InChI	InChI=1S/C12H15N/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4/h5-8H,1H2,2-4H3	CAS Common Chemistry
InChI Key	InChIKey=ZTUKGBOUHWYFGC-UHFFFAOYSA-N	CAS Common Chemistry
Name	1,3,3-Trimethyl-2-methyleneindoline	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	3.24 Å²	RDKit
	3.01 Å²	chempirical lib
LogP	2.9277000000000015	RDKit
	2.9277	RDKit
	2.65	chempirical lib
Molar Refractivity	57.01100000000004 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3333	RDKit
	0.33	chempirical lib
Exact Mass	173.12044948 g/mol	RDKit
Boiling Point	80 °C @ 0.01 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C12H15N.