(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone

C17H15Cl2N3O3 — CID 154859609

IUPAC(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCc2cc(Cl)c(Cl)cc2C1C
InChIInChI=1S/C17H15Cl2N3O3/c1-9-13(6-12(8-20-9)22(24)25)17(23)21-4-3-11-5-15(18)16(19)7-14(11)10(21)2/h5-8,10H,3-4H2,1-2H3
InChIKeyLPUHFOPHPDICQG-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.36
Rot. Bonds2

About (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone

(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone (PubChem CID 154859609) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
PubChem CID154859609
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Name(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCc2cc(Cl)c(Cl)cc2C1C
InChIInChI=1S/C17H15Cl2N3O3/c1-9-13(6-12(8-20-9)22(24)25)17(23)21-4-3-11-5-15(18)16(19)7-14(11)10(21)2/h5-8,10H,3-4H2,1-2H3
InChIKeyLPUHFOPHPDICQG-UHFFFAOYSA-N
XLogP4.36
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone?
The IUPAC name of (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone (CID 154859609) is (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone.
What is the SMILES notation for (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone?
The canonical SMILES for (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone is Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCc2cc(Cl)c(Cl)cc2C1C.
What is the InChIKey of (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone?
The InChIKey is LPUHFOPHPDICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c1-9-13(6-12(8-20-9)22(24)25)17(23)21-4-3-11-5-15(18)16(19)7-14(11)10(21)2/h5-8,10H,3-4H2,1-2H3.
What are the key properties of (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone?
(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone has a molecular weight of 380.23 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone is sourced from PubChem (CID 154859609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).