1-ethynyl-4-nitrobenzene

1-ethynyl-4-nitrobenzene

CAS: 937-31-5

Formula: C8H5NO2

SMILES: [O-][N+](=O)C1=CC=C(C=C1)C#C

IUPAC: 1-ethynyl-4-nitrobenzene

InChI: InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H

Composition: C (65.31%), H (3.43%), N (9.52%), O (21.75%)

Molar Mass: 147.133

Atom Count: 16

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	147.032028405
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	GAZZTEJDUGESGQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	37.55
Topological Polar Surface Area	43.14
Polarizability	14.77
Ring Count	1
Rotatable Bond Count	1

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