(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone

C18H18N2O5 — CID 916371

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C18H18N2O5/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)18(21)13-4-3-5-15(8-13)20(22)23/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyHYDSKQYNOKIXRH-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.81
Rot. Bonds4

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone (PubChem CID 916371) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone
PubChem CID916371
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C18H18N2O5/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)18(21)13-4-3-5-15(8-13)20(22)23/h3-5,8-10H,6-7,11H2,1-2H3
InChIKeyHYDSKQYNOKIXRH-UHFFFAOYSA-N
XLogP2.81
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone (CID 916371) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone?
The InChIKey is HYDSKQYNOKIXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)18(21)13-4-3-5-15(8-13)20(22)23/h3-5,8-10H,6-7,11H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone has a molecular weight of 342.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 916371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).