(3-isocyanatopropyl)benzene

(3-isocyanatopropyl)benzene

CAS: 68664-23-3

Formula: C10H11NO

SMILES: O=C=NCCCC1=CC=CC=C1

IUPAC: (3-isocyanatopropyl)benzene

InChI: InChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

Composition: C (74.51%), H (6.88%), N (8.69%), O (9.92%)

Molar Mass: 161.204

Atom Count: 23

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	161.084063978
Formal Charge	0
FSP3	0.3
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	WPABAKMRZCBXTO-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.31
Topological Polar Surface Area	29.43
Polarizability	18.11
Ring Count	1
Rotatable Bond Count	4

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