3-isocyanato-1H-indole

3-isocyanato-1H-indole

CAS: 57778-78-6

Formula: C9H6N2O

SMILES: O=C=NC1=CNC2=CC=CC=C12

IUPAC: 3-isocyanato-1H-indole

InChI: InChI=1S/C9H6N2O/c12-6-11-9-5-10-8-4-2-1-3-7(8)9/h1-5,10H

Composition: C (68.35%), H (3.82%), N (17.71%), O (10.12%)

Molar Mass: 158.16

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	158.048012821
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	MOQVAFASDJTQQU-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	46.22
Topological Polar Surface Area	45.22
Polarizability	17.85
Ring Count	2
Rotatable Bond Count	1

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