1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

C17H15ClN2O4 — CID 2735778

IUPAC1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cc(Cl)ccc1[N+](=O)[O-])=NCC2
InChIInChI=1S/C17H15ClN2O4/c1-23-15-7-10-5-6-19-17(12(10)9-16(15)24-2)13-8-11(18)3-4-14(13)20(21)22/h3-4,7-9H,5-6H2,1-2H3
InChIKeyUCWAPLAIZMBGPF-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.66
Rot. Bonds4

About 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 2735778) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID2735778
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cc(Cl)ccc1[N+](=O)[O-])=NCC2
InChIInChI=1S/C17H15ClN2O4/c1-23-15-7-10-5-6-19-17(12(10)9-16(15)24-2)13-8-11(18)3-4-14(13)20(21)22/h3-4,7-9H,5-6H2,1-2H3
InChIKeyUCWAPLAIZMBGPF-UHFFFAOYSA-N
XLogP3.66
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
CID 22640620
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
CID 16638153
4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-(4-nitrophenyl)-5-phenyl-1H-pyrazol-3-one
CID 102508493
1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 71115997
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
2-(4-chloro-2-nitrophenyl)-1,3-dimethoxybenzene
CID 56650404
(2-chlorophenyl)-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanone
CID 10568385
2-chloro-4-(5-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859158
N-(5-chloro-2-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 80912402
7-methoxy-1-phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11110673
1-(5-chloro-2-nitrophenyl)-2-methoxy-4-phenylmethoxybenzene
CID 24750091

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 2735778) is 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(c1cc(Cl)ccc1[N+](=O)[O-])=NCC2.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is UCWAPLAIZMBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-23-15-7-10-5-6-19-17(12(10)9-16(15)24-2)13-8-11(18)3-4-14(13)20(21)22/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 346.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 2735778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).