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

C16H14N2O4 — CID 110903627

IUPACN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
SMILESO=C(NC1c2ccccc2CC1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c19-14-9-10-4-1-2-7-13(10)15(14)17-16(20)11-5-3-6-12(8-11)18(21)22/h1-8,14-15,19H,9H2,(H,17,20)
InChIKeyWJNQFBIDRYUCCV-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.98
Rot. Bonds3

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

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide (PubChem CID 110903627) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
PubChem CID110903627
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC NameN-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
SMILESO=C(NC1c2ccccc2CC1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c19-14-9-10-4-1-2-7-13(10)15(14)17-16(20)11-5-3-6-12(8-11)18(21)22/h1-8,14-15,19H,9H2,(H,17,20)
InChIKeyWJNQFBIDRYUCCV-UHFFFAOYSA-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-5-nitrobenzamide
CID 111696318
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107216797
3-cyano-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816870
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
CID 110906535
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxamide
CID 104629828
2,6-difluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816872
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-pyridin-4-yloxybenzamide
CID 136512292
1-(2,6-dichloro-4-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133442202
4-chloro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 115694749

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide (CID 110903627) is N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide is O=C(NC1c2ccccc2CC1O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide?
The InChIKey is WJNQFBIDRYUCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-14-9-10-4-1-2-7-13(10)15(14)17-16(20)11-5-3-6-12(8-11)18(21)22/h1-8,14-15,19H,9H2,(H,17,20).
What are the key properties of N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide?
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-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-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 110903627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).