N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide

C15H18N2O5 — CID 102554705

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
SMILESCC1(C)C(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C2CCOC21
InChIInChI=1S/C15H18N2O5/c1-15(2)12(9-5-6-22-13(9)15)16-14(19)8-3-4-10(17(20)21)11(18)7-8/h3-4,7,9,12-13,18H,5-6H2,1-2H3,(H,16,19)
InChIKeyQVLSDOGXQOMYET-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.84
Rot. Bonds3

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide (PubChem CID 102554705) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
PubChem CID102554705
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
SMILESCC1(C)C(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C2CCOC21
InChIInChI=1S/C15H18N2O5/c1-15(2)12(9-5-6-22-13(9)15)16-14(19)8-3-4-10(17(20)21)11(18)7-8/h3-4,7,9,12-13,18H,5-6H2,1-2H3,(H,16,19)
InChIKeyQVLSDOGXQOMYET-UHFFFAOYSA-N
XLogP1.84
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.84
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-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472
N-(4,4-dimethylcyclohexyl)-3-hydroxy-4-nitrobenzamide
CID 103711757
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125132804
4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 131961007
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606040
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide (CID 102554705) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide is CC1(C)C(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)C2CCOC21.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide?
The InChIKey is QVLSDOGXQOMYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-15(2)12(9-5-6-22-13(9)15)16-14(19)8-3-4-10(17(20)21)11(18)7-8/h3-4,7,9,12-13,18H,5-6H2,1-2H3,(H,16,19).
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide has a molecular weight of 306.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 102554705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).