4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide

C13H16N2O5 — CID 99637269

IUPAC4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-14(7-8-4-10(16)5-8)13(18)9-2-3-12(17)11(6-9)15(19)20/h2-3,6,8,10,16-17H,4-5,7H2,1H3
InChIKeyOPAGLGOORUWEHU-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.14
Rot. Bonds4

About 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide

4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide (PubChem CID 99637269) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
PubChem CID99637269
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c1-14(7-8-4-10(16)5-8)13(18)9-2-3-12(17)11(6-9)15(19)20/h2-3,6,8,10,16-17H,4-5,7H2,1H3
InChIKeyOPAGLGOORUWEHU-UHFFFAOYSA-N
XLogP1.14
TPSA103.91 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 ≤ 51.14
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

N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
CID 75504895
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
4-amino-N-methyl-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 63861542
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936858
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
CID 82995593
N-(cyclopropylmethyl)-3-hydroxy-4-iodo-N-methylbenzamide
CID 104627771
4-amino-N-[(3-hydroxycyclobutyl)methyl]-3-methoxy-N-methylbenzamide
CID 104783050
N-[(2-hydroxycyclopentyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 109399669

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide (CID 99637269) is 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide is CN(CC1CC(O)C1)C(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide?
The InChIKey is OPAGLGOORUWEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-14(7-8-4-10(16)5-8)13(18)9-2-3-12(17)11(6-9)15(19)20/h2-3,6,8,10,16-17H,4-5,7H2,1H3.
What are the key properties of 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide?
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 99637269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).