(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium

C17H15Cl2N2O2+ — CID 6919601

IUPAC(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium
SMILESO=[N+]([O-])C[C@@H]1c2ccccc2C=C[NH+]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O2/c18-15-6-3-7-16(19)14(15)10-20-9-8-12-4-1-2-5-13(12)17(20)11-21(22)23/h1-9,17H,10-11H2/p+1/t17-/m1/s1
InChIKeyRXWVHONZSNOENW-QGZVFWFLSA-O
MW350.23 g/mol
LogP3.38
Rot. Bonds4

About (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium

(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium (PubChem CID 6919601) has the molecular formula C17H15Cl2N2O2+ and a molecular weight of 350.23 g/mol. Its IUPAC name is (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium
PubChem CID6919601
Molecular FormulaC17H15Cl2N2O2+
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium
SMILESO=[N+]([O-])C[C@@H]1c2ccccc2C=C[NH+]1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O2/c18-15-6-3-7-16(19)14(15)10-20-9-8-12-4-1-2-5-13(12)17(20)11-21(22)23/h1-9,17H,10-11H2/p+1/t17-/m1/s1
InChIKeyRXWVHONZSNOENW-QGZVFWFLSA-O
XLogP3.38
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium?
The IUPAC name of (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium (CID 6919601) is (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium.
What is the SMILES notation for (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium?
The canonical SMILES for (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium is O=[N+]([O-])C[C@@H]1c2ccccc2C=C[NH+]1Cc1c(Cl)cccc1Cl.
What is the InChIKey of (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium?
The InChIKey is RXWVHONZSNOENW-QGZVFWFLSA-O. The full InChI is InChI=1S/C17H14Cl2N2O2/c18-15-6-3-7-16(19)14(15)10-20-9-8-12-4-1-2-5-13(12)17(20)11-21(22)23/h1-9,17H,10-11H2/p+1/t17-/m1/s1.
What are the key properties of (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium?
(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium has a molecular weight of 350.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium is sourced from PubChem (CID 6919601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).