methyl 5-nitroisoquinoline-3-carboxylate

methyl 5-nitroisoquinoline-3-carboxylate

CAS: 581812-72-8

Formula: C11H8N2O4

SMILES: COC(=O)C1=NC=C2C=CC=C(C2=C1)[N+]([O-])=O

IUPAC: methyl 5-nitroisoquinoline-3-carboxylate

InChI: InChI=1S/C11H8N2O4/c1-17-11(14)9-5-8-7(6-12-9)3-2-4-10(8)13(15)16/h2-6H,1H3

Composition: C (56.90%), H (3.47%), N (12.06%), O (27.56%)

Molar Mass: 232.195

Atom Count: 25

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	232.048406746
Formal Charge	0
FSP3	0.09
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	BYMILMIMXOKQBF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	58.33
Topological Polar Surface Area	82.33
Polarizability	23.25
Ring Count	2
Rotatable Bond Count	3

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