6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C19H18Cl2N2O5 — CID 175219700

IUPAC6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOCCN1CCc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)ccc2C1C=O
InChIInChI=1S/C19H18Cl2N2O5/c1-27-7-6-22-5-4-12-8-14(2-3-15(12)18(22)11-24)28-19-16(20)9-13(23(25)26)10-17(19)21/h2-3,8-11,18H,4-7H2,1H3
InChIKeyRELZDLVLPJQMCP-UHFFFAOYSA-N
MW425.27 g/mol
LogP4.44
Rot. Bonds7

About 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 175219700) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID175219700
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Name6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOCCN1CCc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)ccc2C1C=O
InChIInChI=1S/C19H18Cl2N2O5/c1-27-7-6-22-5-4-12-8-14(2-3-15(12)18(22)11-24)28-19-16(20)9-13(23(25)26)10-17(19)21/h2-3,8-11,18H,4-7H2,1H3
InChIKeyRELZDLVLPJQMCP-UHFFFAOYSA-N
XLogP4.44
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 175219700) is 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is COCCN1CCc2cc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)ccc2C1C=O.
What is the InChIKey of 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is RELZDLVLPJQMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c1-27-7-6-22-5-4-12-8-14(2-3-15(12)18(22)11-24)28-19-16(20)9-13(23(25)26)10-17(19)21/h2-3,8-11,18H,4-7H2,1H3.
What are the key properties of 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 425.27 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 175219700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).