4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide

C14H18N2O5 — CID 99577391

IUPAC4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)C1CCOCC1
InChIInChI=1S/C14H18N2O5/c1-9(10-4-6-21-7-5-10)15-14(18)11-2-3-13(17)12(8-11)16(19)20/h2-3,8-10,17H,4-7H2,1H3,(H,15,18)/t9-/m1/s1
InChIKeyUJBQCBNNZYBYRB-SECBINFHSA-N
MW294.31 g/mol
LogP1.85
Rot. Bonds4

About 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide

4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide (PubChem CID 99577391) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
PubChem CID99577391
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)C1CCOCC1
InChIInChI=1S/C14H18N2O5/c1-9(10-4-6-21-7-5-10)15-14(18)11-2-3-13(17)12(8-11)16(19)20/h2-3,8-10,17H,4-7H2,1H3,(H,15,18)/t9-/m1/s1
InChIKeyUJBQCBNNZYBYRB-SECBINFHSA-N
XLogP1.85
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.85
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

3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103873347
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
2-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99717080
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-amino-4-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103812285
4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 131961007
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
3-hydroxy-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113366833

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide?
The IUPAC name of 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide (CID 99577391) is 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)C1CCOCC1.
What is the InChIKey of 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide?
The InChIKey is UJBQCBNNZYBYRB-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(10-4-6-21-7-5-10)15-14(18)11-2-3-13(17)12(8-11)16(19)20/h2-3,8-10,17H,4-7H2,1H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide?
4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide has a molecular weight of 294.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide is sourced from PubChem (CID 99577391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).