ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C12H13FN2O4 — CID 141197327

IUPACethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2c([N+](=O)[O-])ccc(F)c2C1
InChIInChI=1S/C12H13FN2O4/c1-2-19-12(16)14-6-5-8-9(7-14)10(13)3-4-11(8)15(17)18/h3-4H,2,5-7H2,1H3
InChIKeyLXXAKAPQHNQFAY-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.25
Rot. Bonds2

About ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 141197327) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID141197327
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Nameethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2c([N+](=O)[O-])ccc(F)c2C1
InChIInChI=1S/C12H13FN2O4/c1-2-19-12(16)14-6-5-8-9(7-14)10(13)3-4-11(8)15(17)18/h3-4H,2,5-7H2,1H3
InChIKeyLXXAKAPQHNQFAY-UHFFFAOYSA-N
XLogP2.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
diethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4148164
1-(4-fluoro-7-nitro-2,3-dihydroindol-1-yl)ethanone
CID 156632941
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate
CID 44614223
ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
CID 46484700
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 141197327) is ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2c([N+](=O)[O-])ccc(F)c2C1.
What is the InChIKey of ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LXXAKAPQHNQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-2-19-12(16)14-6-5-8-9(7-14)10(13)3-4-11(8)15(17)18/h3-4H,2,5-7H2,1H3.
What are the key properties of ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 268.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 141197327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).