(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride

C15H15ClN2O4 — CID 139056228

IUPAC(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride
SMILESO=[N+]([O-])c1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1.[Cl-]
InChIInChI=1S/C15H14N2O4.ClH/c18-13-7-10-5-6-16-15(12(10)8-14(13)19)9-1-3-11(4-2-9)17(20)21;/h1-4,7-8,15-16,18-19H,5-6H2;1H/t15-;/m1./s1
InChIKeyORLQPMKQNHYPPI-XFULWGLBSA-N
MW322.75 g/mol
LogP-1.78
Rot. Bonds2

About (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride

(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride (PubChem CID 139056228) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride.

Molecular Properties

Compound Name(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride
PubChem CID139056228
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride
SMILESO=[N+]([O-])c1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1.[Cl-]
InChIInChI=1S/C15H14N2O4.ClH/c18-13-7-10-5-6-16-15(12(10)8-14(13)19)9-1-3-11(4-2-9)17(20)21;/h1-4,7-8,15-16,18-19H,5-6H2;1H/t15-;/m1./s1
InChIKeyORLQPMKQNHYPPI-XFULWGLBSA-N
XLogP-1.78
TPSA100.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047650
(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
CID 101436281
5,11,17,23-tetramethyl-2,14-bis(4-nitrophenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
CID 14938121
2-cyclopropyl-4-nitrophenol
CID 58858109
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol
CID 135059885
(1R)-6,7-dimethoxy-1-(4-nitrophenyl)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
CID 6966447
4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
cyclohexene;4-nitrobenzene-1,2-diol
CID 174564201
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride?
The IUPAC name of (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride (CID 139056228) is (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride.
What is the SMILES notation for (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride?
The canonical SMILES for (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride is O=[N+]([O-])c1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1.[Cl-].
What is the InChIKey of (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride?
The InChIKey is ORLQPMKQNHYPPI-XFULWGLBSA-N. The full InChI is InChI=1S/C15H14N2O4.ClH/c18-13-7-10-5-6-16-15(12(10)8-14(13)19)9-1-3-11(4-2-9)17(20)21;/h1-4,7-8,15-16,18-19H,5-6H2;1H/t15-;/m1./s1.
What are the key properties of (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride?
(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride has a molecular weight of 322.75 g/mol, XLogP of -1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride is sourced from PubChem (CID 139056228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).