3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide

C13H16N2O5 — CID 99774885

IUPAC3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)[C@@H]1CCOC1
InChIInChI=1S/C13H16N2O5/c1-8(10-4-5-20-7-10)14-13(17)9-2-3-11(15(18)19)12(16)6-9/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,14,17)/t8-,10+/m0/s1
InChIKeyWBWSDNIYWQGRFV-WCBMZHEXSA-N
MW280.28 g/mol
LogP1.46
Rot. Bonds4

About 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide

3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide (PubChem CID 99774885) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
PubChem CID99774885
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)[C@@H]1CCOC1
InChIInChI=1S/C13H16N2O5/c1-8(10-4-5-20-7-10)14-13(17)9-2-3-11(15(18)19)12(16)6-9/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,14,17)/t8-,10+/m0/s1
InChIKeyWBWSDNIYWQGRFV-WCBMZHEXSA-N
XLogP1.46
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99577391
3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103873347
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115648956
3-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113366833
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166
3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
CID 124595766
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
4-[1-(oxolan-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 113263165
2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 107189551
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide (CID 99774885) is 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide is C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)[C@@H]1CCOC1.
What is the InChIKey of 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide?
The InChIKey is WBWSDNIYWQGRFV-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(10-4-5-20-7-10)14-13(17)9-2-3-11(15(18)19)12(16)6-9/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,14,17)/t8-,10+/m0/s1.
What are the key properties of 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide?
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide has a molecular weight of 280.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide is sourced from PubChem (CID 99774885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).