6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline

C10H11ClN2O2 — CID 84690749

IUPAC6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2c1ccc(Cl)c2[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O2/c1-6-7-2-3-9(11)10(13(14)15)8(7)4-5-12-6/h2-3,6,12H,4-5H2,1H3
InChIKeyBHMUKWRCLIPUNO-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.45
Rot. Bonds1

About 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline

6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 84690749) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID84690749
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC1NCCc2c1ccc(Cl)c2[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O2/c1-6-7-2-3-9(11)10(13(14)15)8(7)4-5-12-6/h2-3,6,12H,4-5H2,1H3
InChIKeyBHMUKWRCLIPUNO-UHFFFAOYSA-N
XLogP2.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.45
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

(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
1-methyl-1,2,3,4-tetrahydroisoquinoline-5,6-diamine
CID 84656202
(1S)-5-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 94423264
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130715072
7-bromo-5-chloro-1-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 167735922
6-bromo-1-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 84702414
(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104974967
N-(1-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 66875746
7-chloro-8-nitro-2,3-dihydro-1H-quinolin-4-one
CID 10727978
(1R)-4-chloro-1-methyl-2,3-dihydro-1H-isoindole
CID 131080602
7-chloro-4-nitro-2,3-dihydro-1H-indole
CID 57437687
2,6-dimethyl-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-3-one
CID 66875848

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline (CID 84690749) is 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline is CC1NCCc2c1ccc(Cl)c2[N+](=O)[O-].
What is the InChIKey of 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BHMUKWRCLIPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-6-7-2-3-9(11)10(13(14)15)8(7)4-5-12-6/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline?
6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 226.66 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 84690749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).