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

C17H22N2O3 — CID 98390989

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O3/c1-10-4-3-5-14(16(10)19(21)22)17(20)18-11(2)15-9-12-6-7-13(15)8-12/h3-5,11-13,15H,6-9H2,1-2H3,(H,18,20)/t11-,12+,13+,15-/m0/s1
InChIKeyBIZXMRGKBNBOEZ-JLNYLFASSA-N
MW302.37 g/mol
LogP3.46
Rot. Bonds4

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

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide (PubChem CID 98390989) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
PubChem CID98390989
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O3/c1-10-4-3-5-14(16(10)19(21)22)17(20)18-11(2)15-9-12-6-7-13(15)8-12/h3-5,11-13,15H,6-9H2,1-2H3,(H,18,20)/t11-,12+,13+,15-/m0/s1
InChIKeyBIZXMRGKBNBOEZ-JLNYLFASSA-N
XLogP3.46
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.46
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-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
N-[(1S)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 2404747
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340
5-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylbenzamide;hydrochloride
CID 120616369
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide (CID 98390989) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide?
The InChIKey is BIZXMRGKBNBOEZ-JLNYLFASSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-4-3-5-14(16(10)19(21)22)17(20)18-11(2)15-9-12-6-7-13(15)8-12/h3-5,11-13,15H,6-9H2,1-2H3,(H,18,20)/t11-,12+,13+,15-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide has a molecular weight of 302.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 98390989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).