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

C15H18N2O3 — CID 11637636

IUPACN-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H18N2O3/c1-16(14-9-10-2-3-12(14)8-10)15(18)11-4-6-13(7-5-11)17(19)20/h4-7,10,12,14H,2-3,8-9H2,1H3/t10-,12+,14?/m1/s1
InChIKeyXJYJMHYIFRWIJZ-RBOJZIDYSA-N
MW274.32 g/mol
LogP2.86
Rot. Bonds3

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

N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide (PubChem CID 11637636) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide
PubChem CID11637636
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C15H18N2O3/c1-16(14-9-10-2-3-12(14)8-10)15(18)11-4-6-13(7-5-11)17(19)20/h4-7,10,12,14H,2-3,8-9H2,1H3/t10-,12+,14?/m1/s1
InChIKeyXJYJMHYIFRWIJZ-RBOJZIDYSA-N
XLogP2.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
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-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
CID 98743453
N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-4-nitrobenzamide
CID 7104045
(1S,2S,5S)-2-(4-nitrophenoxy)bicyclo[3.2.1]octane
CID 11859471
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide
CID 32919661
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
CID 7064921
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-nitrobenzenesulfonamide
CID 4003655
N-cyclopropyl-N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 61488726

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide (CID 11637636) is N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide is CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide?
The InChIKey is XJYJMHYIFRWIJZ-RBOJZIDYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-16(14-9-10-2-3-12(14)8-10)15(18)11-4-6-13(7-5-11)17(19)20/h4-7,10,12,14H,2-3,8-9H2,1H3/t10-,12+,14?/m1/s1.
What are the key properties of N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide?
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide has a molecular weight of 274.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 11637636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).