N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide

C16H14N2O4 — CID 110906535

IUPACN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4/c19-14-9-10-5-1-2-6-11(10)15(14)17-16(20)12-7-3-4-8-13(12)18(21)22/h1-8,14-15,19H,9H2,(H,17,20)/t14-,15+/m0/s1
InChIKeyRCBQREXZICLAQK-LSDHHAIUSA-N
MW298.30 g/mol
LogP1.98
Rot. Bonds3

About N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide

N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide (PubChem CID 110906535) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
PubChem CID110906535
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O4/c19-14-9-10-5-1-2-6-11(10)15(14)17-16(20)12-7-3-4-8-13(12)18(21)22/h1-8,14-15,19H,9H2,(H,17,20)/t14-,15+/m0/s1
InChIKeyRCBQREXZICLAQK-LSDHHAIUSA-N
XLogP1.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.98
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-4-nitrobenzamide
CID 78893635
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 110903478
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627
2,3-difluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 62660008
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,3-dimethylbenzamide
CID 103816856
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-5-nitrobenzamide
CID 111696318
2-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 80711787
2-chloro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 103869650
2-amino-5-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107211481
2,4-dibromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103883197
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 111829594
5-chloro-2-fluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816845

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide?
The IUPAC name of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide (CID 110906535) is N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide is O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide?
The InChIKey is RCBQREXZICLAQK-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-14-9-10-5-1-2-6-11(10)15(14)17-16(20)12-7-3-4-8-13(12)18(21)22/h1-8,14-15,19H,9H2,(H,17,20)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide?
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide has a molecular weight of 298.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide is sourced from PubChem (CID 110906535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).