6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline

C19H20N2O4 — CID 2269777

IUPAC6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2
InChIInChI=1S/C19H20N2O4/c1-19(2)11-13-9-16(24-3)17(25-4)10-15(13)18(20-19)12-5-7-14(8-6-12)21(22)23/h5-10H,11H2,1-4H3
InChIKeyPRMPNZDTQSRKDY-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.78
Rot. Bonds4

About 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline

6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline (PubChem CID 2269777) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline
PubChem CID2269777
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2
InChIInChI=1S/C19H20N2O4/c1-19(2)11-13-9-16(24-3)17(25-4)10-15(13)18(20-19)12-5-7-14(8-6-12)21(22)23/h5-10H,11H2,1-4H3
InChIKeyPRMPNZDTQSRKDY-UHFFFAOYSA-N
XLogP3.78
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.78
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-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline (CID 2269777) is 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2.
What is the InChIKey of 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline?
The InChIKey is PRMPNZDTQSRKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-19(2)11-13-9-16(24-3)17(25-4)10-15(13)18(20-19)12-5-7-14(8-6-12)21(22)23/h5-10H,11H2,1-4H3.
What are the key properties of 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline?
6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline has a molecular weight of 340.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3,3-dimethyl-1-(4-nitrophenyl)-4H-isoquinoline is sourced from PubChem (CID 2269777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).