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

C19H18Cl2N2O3 — CID 175701293

IUPAC2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc3c(c2)CCN(CC2CC2)C3)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O3/c20-17-8-15(23(24)25)9-18(21)19(17)26-16-4-3-14-11-22(10-12-1-2-12)6-5-13(14)7-16/h3-4,7-9,12H,1-2,5-6,10-11H2
InChIKeyZOHJQOOYMGHDKO-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.46
Rot. Bonds5

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

2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline (PubChem CID 175701293) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline
PubChem CID175701293
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc3c(c2)CCN(CC2CC2)C3)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O3/c20-17-8-15(23(24)25)9-18(21)19(17)26-16-4-3-14-11-22(10-12-1-2-12)6-5-13(14)7-16/h3-4,7-9,12H,1-2,5-6,10-11H2
InChIKeyZOHJQOOYMGHDKO-UHFFFAOYSA-N
XLogP5.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.46
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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Related Compounds

6-(2,6-dichloro-4-nitrophenoxy)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175219700
6-(2,6-dichloro-4-nitrophenoxy)-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 175207480
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 59799721
6-bromo-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinoline
CID 84738511
7-(2,6-dichloro-4-nitrophenoxy)-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 156693228
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
6-methoxy-2-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 59799713

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline (CID 175701293) is 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cc(Cl)c(Oc2ccc3c(c2)CCN(CC2CC2)C3)c(Cl)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZOHJQOOYMGHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c20-17-8-15(23(24)25)9-18(21)19(17)26-16-4-3-14-11-22(10-12-1-2-12)6-5-13(14)7-16/h3-4,7-9,12H,1-2,5-6,10-11H2.
What are the key properties of 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline?
2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline has a molecular weight of 393.27 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6-(2,6-dichloro-4-nitrophenoxy)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175701293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).