1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]

C12H14N2O3 — CID 175954569

IUPAC1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
SMILESCOC1NCC2(CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-17-11-9-6-8(14(15)16)2-3-10(9)12(4-5-12)7-13-11/h2-3,6,11,13H,4-5,7H2,1H3
InChIKeyWOTRXZXTUGHRNX-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.87
Rot. Bonds2

About 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]

1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane] (PubChem CID 175954569) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane].

Molecular Properties

Compound Name1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
PubChem CID175954569
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
SMILESCOC1NCC2(CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-17-11-9-6-8(14(15)16)2-3-10(9)12(4-5-12)7-13-11/h2-3,6,11,13H,4-5,7H2,1H3
InChIKeyWOTRXZXTUGHRNX-UHFFFAOYSA-N
XLogP1.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

6-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 155644504
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
methyl 4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
CID 15206076
1,4,11-trinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206065
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86182345
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
6,7-dimethoxy-1-(2-nitrophenyl)spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopentane]
CID 23734961

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]?
The IUPAC name of 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane] (CID 175954569) is 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane].
What is the SMILES notation for 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]?
The canonical SMILES for 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane] is COC1NCC2(CC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]?
The InChIKey is WOTRXZXTUGHRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-17-11-9-6-8(14(15)16)2-3-10(9)12(4-5-12)7-13-11/h2-3,6,11,13H,4-5,7H2,1H3.
What are the key properties of 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]?
1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane] has a molecular weight of 234.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane] is sourced from PubChem (CID 175954569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).