5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol

C20H22N2O3 — CID 139767842

IUPAC5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol
SMILESCC1(c2ccc3c(c2)CCC3)CNCCc2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C20H22N2O3/c1-20(16-6-5-13-3-2-4-14(13)9-16)12-21-8-7-15-10-18(22(24)25)19(23)11-17(15)20/h5-6,9-11,21,23H,2-4,7-8,12H2,1H3
InChIKeyWHDZYLOBMGFWDD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.24
Rot. Bonds2

About 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol

5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol (PubChem CID 139767842) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol
PubChem CID139767842
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol
SMILESCC1(c2ccc3c(c2)CCC3)CNCCc2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C20H22N2O3/c1-20(16-6-5-13-3-2-4-14(13)9-16)12-21-8-7-15-10-18(22(24)25)19(23)11-17(15)20/h5-6,9-11,21,23H,2-4,7-8,12H2,1H3
InChIKeyWHDZYLOBMGFWDD-UHFFFAOYSA-N
XLogP3.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
CID 137364035
3-(2,3-dihydro-1H-inden-5-yl)azetidin-3-ol
CID 130479478
7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
CID 165113923
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
5,5-dimethyl-1,2,3,4-tetrahydro-3-benzazepin-8-ol
CID 168876491
(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide
CID 25408377
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
N-(2,3-dihydro-1H-inden-5-yl)-3-ethylpiperidine-3-carboxamide
CID 63132083
1-[1-(2,3-dihydro-1H-inden-5-yl)cyclopropyl]ethanone
CID 83686495
5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-oxazolidin-2-one
CID 82048800
7-bromo-6-nitro-2,3-dihydro-1H-indole
CID 21338909
3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane
CID 144999063

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol (CID 139767842) is 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol is CC1(c2ccc3c(c2)CCC3)CNCCc2cc([N+](=O)[O-])c(O)cc21.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol?
The InChIKey is WHDZYLOBMGFWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(16-6-5-13-3-2-4-14(13)9-16)12-21-8-7-15-10-18(22(24)25)19(23)11-17(15)20/h5-6,9-11,21,23H,2-4,7-8,12H2,1H3.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol?
5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol has a molecular weight of 338.41 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 139767842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).