N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide

C17H16N2O4 — CID 78893635

IUPACN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2c3ccccc3CC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O4/c1-10-8-12(6-7-14(10)19(22)23)17(21)18-16-13-5-3-2-4-11(13)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,18,21)
InChIKeyOBEOARCVKDSDCK-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.29
Rot. Bonds3

About N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide (PubChem CID 78893635) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
PubChem CID78893635
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2c3ccccc3CC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O4/c1-10-8-12(6-7-14(10)19(22)23)17(21)18-16-13-5-3-2-4-11(13)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,18,21)
InChIKeyOBEOARCVKDSDCK-UHFFFAOYSA-N
XLogP2.29
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.29
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

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
CID 111696318
4-chloro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 115694749
4-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbenzamide
CID 103816885
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627
3-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 102978740
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
CID 110906535
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxamide
CID 104629828
4-chloro-N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 114982975
3-amino-4-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide;ethane
CID 144548156
4-bromo-3-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103860602
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide (CID 78893635) is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC2c3ccccc3CC2O)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is OBEOARCVKDSDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-8-12(6-7-14(10)19(22)23)17(21)18-16-13-5-3-2-4-11(13)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,18,21).
What are the key properties of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide?
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 312.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 78893635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).