6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline

C13H18N2O3 — CID 164568695

IUPAC6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
SMILESCOc1cc2c(cc1[N+](=O)[O-])CN(C)CC2(C)C
InChIInChI=1S/C13H18N2O3/c1-13(2)8-14(3)7-9-5-11(15(16)17)12(18-4)6-10(9)13/h5-6H,7-8H2,1-4H3
InChIKeyBGMVCNZYGALOTB-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.33
Rot. Bonds2

About 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline

6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline (PubChem CID 164568695) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
PubChem CID164568695
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
SMILESCOc1cc2c(cc1[N+](=O)[O-])CN(C)CC2(C)C
InChIInChI=1S/C13H18N2O3/c1-13(2)8-14(3)7-9-5-11(15(16)17)12(18-4)6-10(9)13/h5-6H,7-8H2,1-4H3
InChIKeyBGMVCNZYGALOTB-UHFFFAOYSA-N
XLogP2.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.33
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

5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]
CID 141498547
7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
7-methoxy-2-methyl-6-nitro-1H-isoquinoline
CID 138580919
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226
5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 22600713
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
7-methoxy-1'-methyl-6-nitrospiro[chromene-2,4'-piperidine]
CID 86661698
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline?
The IUPAC name of 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline (CID 164568695) is 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline.
What is the SMILES notation for 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline?
The canonical SMILES for 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline is COc1cc2c(cc1[N+](=O)[O-])CN(C)CC2(C)C.
What is the InChIKey of 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline?
The InChIKey is BGMVCNZYGALOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2)8-14(3)7-9-5-11(15(16)17)12(18-4)6-10(9)13/h5-6H,7-8H2,1-4H3.
What are the key properties of 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline?
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline has a molecular weight of 250.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline is sourced from PubChem (CID 164568695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).