N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide

C15H18N2O3 — CID 6952825

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3/c1-9-12(3-2-4-14(9)17(19)20)15(18)16-13-8-10-5-6-11(13)7-10/h2-4,10-11,13H,5-8H2,1H3,(H,16,18)/t10-,11-,13+/m0/s1
InChIKeyHRNZZMTVXHMREV-GMXVVIOVSA-N
MW274.32 g/mol
LogP2.82
Rot. Bonds3

About N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide (PubChem CID 6952825) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
PubChem CID6952825
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3/c1-9-12(3-2-4-14(9)17(19)20)15(18)16-13-8-10-5-6-11(13)7-10/h2-4,10-11,13H,5-8H2,1H3,(H,16,18)/t10-,11-,13+/m0/s1
InChIKeyHRNZZMTVXHMREV-GMXVVIOVSA-N
XLogP2.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-methylbenzamide
CID 82829980
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548
3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
CID 115549152
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
N-(2-bicyclo[2.2.1]heptanyl)-2-fluoro-3-methylbenzamide
CID 80710467
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556205
2-methyl-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120556204
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide (CID 6952825) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide?
The InChIKey is HRNZZMTVXHMREV-GMXVVIOVSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-12(3-2-4-14(9)17(19)20)15(18)16-13-8-10-5-6-11(13)7-10/h2-4,10-11,13H,5-8H2,1H3,(H,16,18)/t10-,11-,13+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide has a molecular weight of 274.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 6952825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).