N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide

C16H19N3O5 — CID 98271867

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H19N3O5/c1-9(14-7-10-2-3-11(14)6-10)17-16(20)13-5-4-12(18(21)22)8-15(13)19(23)24/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,17,20)/t9-,10-,11-,14-/m1/s1
InChIKeyVITPNHNPFVGTPK-ZHSDAYTOSA-N
MW333.34 g/mol
LogP3.06
Rot. Bonds5

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

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide (PubChem CID 98271867) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
PubChem CID98271867
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H19N3O5/c1-9(14-7-10-2-3-11(14)6-10)17-16(20)13-5-4-12(18(21)22)8-15(13)19(23)24/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,17,20)/t9-,10-,11-,14-/m1/s1
InChIKeyVITPNHNPFVGTPK-ZHSDAYTOSA-N
XLogP3.06
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.06
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)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
CID 98390989
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 98301037
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-nitrophenoxy)propanamide
CID 98310942
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 98449012
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 2404747

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide (CID 98271867) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide is C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide?
The InChIKey is VITPNHNPFVGTPK-ZHSDAYTOSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(14-7-10-2-3-11(14)6-10)17-16(20)13-5-4-12(18(21)22)8-15(13)19(23)24/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,17,20)/t9-,10-,11-,14-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide has a molecular weight of 333.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 98271867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).