1-isocyanato-2,4-dimethoxybenzene

1-isocyanato-2,4-dimethoxybenzene

CAS: 84370-87-6

Formula: C9H9NO3

SMILES: COC1=CC(OC)=C(C=C1)N=C=O

IUPAC: 1-isocyanato-2,4-dimethoxybenzene

InChI: InChI=1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3

Composition: C (60.33%), H (5.06%), N (7.82%), O (26.79%)

Molar Mass: 179.175

Atom Count: 22

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	179.058243154
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	WRAZHLRMDRTLOZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	48.06
Topological Polar Surface Area	47.89
Polarizability	17.71
Ring Count	1
Rotatable Bond Count	3

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