3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline

C12H14N2O2 — CID 711936

IUPAC3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(C[N+](=O)[O-])=N1
InChIInChI=1S/C12H14N2O2/c1-12(2)7-9-5-3-4-6-10(9)11(13-12)8-14(15)16/h3-6H,7-8H2,1-2H3
InChIKeyKVYNJWKWOAXONN-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.09
Rot. Bonds2

About 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline

3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline (PubChem CID 711936) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
PubChem CID711936
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(C[N+](=O)[O-])=N1
InChIInChI=1S/C12H14N2O2/c1-12(2)7-9-5-3-4-6-10(9)11(13-12)8-14(15)16/h3-6H,7-8H2,1-2H3
InChIKeyKVYNJWKWOAXONN-UHFFFAOYSA-N
XLogP2.09
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
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

Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 3073403
1-Methyl-3,4-dihydroisoquinoline
CID 231502
(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-hydroxyimino-acetonitrile
CID 135472710
1,3,3-Trimethyl-3,4-dihydroisoquinoline
CID 594161
2-Nitro-1-phenylethanone oxime
CID 88820
1,4-Dimethyl-3,4-dihydroisoquinoline
CID 321435
1,3-Dimethyl-3,4-dihydroisoquinoline
CID 3245338
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]
CID 10059140
(Z)-N-(2-Nitro-1-phenylethylidene)hydroxylamine
CID 9576056
7-fluoro-3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium
CID 15230911
3-(4-fluorophenyl)-2-nitro-2H-azirine
CID 164670287
1-methyl-3,4-dihydroisoquinoline Hydrochloride
CID 2724663

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline?
The IUPAC name of 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline (CID 711936) is 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline is CC1(C)Cc2ccccc2C(C[N+](=O)[O-])=N1.
What is the InChIKey of 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline?
The InChIKey is KVYNJWKWOAXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2)7-9-5-3-4-6-10(9)11(13-12)8-14(15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline?
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline has a molecular weight of 218.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline is sourced from PubChem (CID 711936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).