6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid

C12H12N2O4 — CID 122553271

IUPAC6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)N1CCc2cc([N+](=O)[O-])ccc2C12CC2
InChIInChI=1S/C12H12N2O4/c15-11(16)13-6-3-8-7-9(14(17)18)1-2-10(8)12(13)4-5-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeyUEEWTGJOSOMWEQ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.12
Rot. Bonds1

About 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid

6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid (PubChem CID 122553271) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
PubChem CID122553271
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)N1CCc2cc([N+](=O)[O-])ccc2C12CC2
InChIInChI=1S/C12H12N2O4/c15-11(16)13-6-3-8-7-9(14(17)18)1-2-10(8)12(13)4-5-12/h1-2,7H,3-6H2,(H,15,16)
InChIKeyUEEWTGJOSOMWEQ-UHFFFAOYSA-N
XLogP2.12
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906

Frequently Asked Questions

What is the IUPAC name of 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid (CID 122553271) is 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid is O=C(O)N1CCc2cc([N+](=O)[O-])ccc2C12CC2.
What is the InChIKey of 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is UEEWTGJOSOMWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-11(16)13-6-3-8-7-9(14(17)18)1-2-10(8)12(13)4-5-12/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid?
6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 122553271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).