5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline

C12H15ClN2O2 — CID 18382543

IUPAC5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline
SMILESCN1CCc2c(Cl)cc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C12H15ClN2O2/c1-12(2)10-6-8(15(16)17)7-11(13)9(10)4-5-14(12)3/h6-7H,4-5H2,1-3H3
InChIKeySGTUPVYYOUUQPU-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.97
Rot. Bonds1

About 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline

5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline (PubChem CID 18382543) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline
PubChem CID18382543
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline
SMILESCN1CCc2c(Cl)cc([N+](=O)[O-])cc2C1(C)C
InChIInChI=1S/C12H15ClN2O2/c1-12(2)10-6-8(15(16)17)7-11(13)9(10)4-5-14(12)3/h6-7H,4-5H2,1-3H3
InChIKeySGTUPVYYOUUQPU-UHFFFAOYSA-N
XLogP2.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline?
The IUPAC name of 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline (CID 18382543) is 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline.
What is the SMILES notation for 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline?
The canonical SMILES for 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline is CN1CCc2c(Cl)cc([N+](=O)[O-])cc2C1(C)C.
What is the InChIKey of 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline?
The InChIKey is SGTUPVYYOUUQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-12(2)10-6-8(15(16)17)7-11(13)9(10)4-5-14(12)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline?
5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline has a molecular weight of 254.72 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1,2-trimethyl-7-nitro-3,4-dihydroisoquinoline is sourced from PubChem (CID 18382543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).