N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide

C17H16N2O4 — CID 111696318

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

About N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide (PubChem CID 111696318) 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-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
PubChem CID111696318
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NC2c3ccccc3CC2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-10-6-12(8-13(7-10)19(22)23)17(21)18-16-14-5-3-2-4-11(14)9-15(16)20/h2-8,15-16,20H,9H2,1H3,(H,18,21)
InChIKeyUEDBTOPOIAQVQU-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-nitrobenzamide
CID 110903627
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
CID 112701331
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
CID 110906535
3-chloro-N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-5-methylbenzamide
CID 114302102
3-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 102978740
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-(3-aminocyclobutyl)-3-methyl-5-nitrobenzamide
CID 113396280
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
2-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 106509864

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide (CID 111696318) is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NC2c3ccccc3CC2O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide?
The InChIKey is UEDBTOPOIAQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-6-12(8-13(7-10)19(22)23)17(21)18-16-14-5-3-2-4-11(14)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-5-nitrobenzamide?
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-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-5-nitrobenzamide is sourced from PubChem (CID 111696318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).