4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide

C12H14N2O5 — CID 131961007

IUPAC4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1OCCC1NC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-7-9(4-5-19-7)13-12(16)8-2-3-11(15)10(6-8)14(17)18/h2-3,6-7,9,15H,4-5H2,1H3,(H,13,16)
InChIKeyKNAKEATUTJDWLH-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.21
Rot. Bonds3

About 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide

4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide (PubChem CID 131961007) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
PubChem CID131961007
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
SMILESCC1OCCC1NC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-7-9(4-5-19-7)13-12(16)8-2-3-11(15)10(6-8)14(17)18/h2-3,6-7,9,15H,4-5H2,1H3,(H,13,16)
InChIKeyKNAKEATUTJDWLH-UHFFFAOYSA-N
XLogP1.21
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.21
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-(ethylamino)-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 82728855
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
5-fluoro-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82724927
4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99577391
4-bromo-3-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 115868342
3-chloro-4-iodo-N-(2-methyloxolan-3-yl)benzamide
CID 103872396
4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
CID 82729029
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
N-(2-cyclopropyloxolan-3-yl)-3-fluoro-4-nitrobenzamide
CID 103864653
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
4-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82729229
4-(aminomethyl)-N-(2-methyloxolan-3-yl)benzamide
CID 82725520

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide (CID 131961007) is 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide is CC1OCCC1NC(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide?
The InChIKey is KNAKEATUTJDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-9(4-5-19-7)13-12(16)8-2-3-11(15)10(6-8)14(17)18/h2-3,6-7,9,15H,4-5H2,1H3,(H,13,16).
What are the key properties of 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide?
4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide has a molecular weight of 266.25 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 131961007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).