N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide

C16H20N2O5 — CID 99706441

IUPACN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1O)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C16H20N2O5/c1-16(2)13(10-7-8-23-14(10)16)17(3)15(20)9-5-4-6-11(12(9)19)18(21)22/h4-6,10,13-14,19H,7-8H2,1-3H3/t10-,13-,14+/m1/s1
InChIKeyGKRQPBCFYNBRSP-HONMWMINSA-N
MW320.35 g/mol
LogP2.19
Rot. Bonds3

About N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide

N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide (PubChem CID 99706441) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
PubChem CID99706441
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC NameN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1cccc([N+](=O)[O-])c1O)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C16H20N2O5/c1-16(2)13(10-7-8-23-14(10)16)17(3)15(20)9-5-4-6-11(12(9)19)18(21)22/h4-6,10,13-14,19H,7-8H2,1-3H3/t10-,13-,14+/m1/s1
InChIKeyGKRQPBCFYNBRSP-HONMWMINSA-N
XLogP2.19
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-(N-methyl-2-nitroanilino)acetamide
CID 124866382
2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
(1R,5S,6R)-N-[(2-fluoro-6-nitrophenyl)methyl]-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 124742939
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
3-bromo-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 95635233
3-bromo-N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylthiophene-2-carboxamide
CID 124727008
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide
CID 129427344
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
CID 99810174
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 133340148
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481
2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
CID 102553749

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide (CID 99706441) is N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide is CN(C(=O)c1cccc([N+](=O)[O-])c1O)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide?
The InChIKey is GKRQPBCFYNBRSP-HONMWMINSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2)13(10-7-8-23-14(10)16)17(3)15(20)9-5-4-6-11(12(9)19)18(21)22/h4-6,10,13-14,19H,7-8H2,1-3H3/t10-,13-,14+/m1/s1.
What are the key properties of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide?
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide has a molecular weight of 320.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 99706441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).