3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide

C14H17N3O3 — CID 115549152

IUPAC3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NC2CC3CCC2C3)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-11-3-1-2-10(13(11)17(19)20)14(18)16-12-7-8-4-5-9(12)6-8/h1-3,8-9,12H,4-7,15H2,(H,16,18)
InChIKeyDQHNYYQHZBJWPR-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.10
Rot. Bonds3

About 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide

3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide (PubChem CID 115549152) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
PubChem CID115549152
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NC2CC3CCC2C3)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-11-3-1-2-10(13(11)17(19)20)14(18)16-12-7-8-4-5-9(12)6-8/h1-3,8-9,12H,4-7,15H2,(H,16,18)
InChIKeyDQHNYYQHZBJWPR-UHFFFAOYSA-N
XLogP2.10
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71624225
3-amino-N-(2-ethylcyclopropyl)-2-nitrobenzamide
CID 114109641
3-amino-N-(2-methylcyclopentyl)-2-nitrobenzamide
CID 115549026
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-nitrobenzamide
CID 115548331
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-methylbenzamide
CID 82829980
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-iodobenzamide
CID 23306993
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-nitrobenzoic acid
CID 126384634

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide (CID 115549152) is 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide is Nc1cccc(C(=O)NC2CC3CCC2C3)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide?
The InChIKey is DQHNYYQHZBJWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-11-3-1-2-10(13(11)17(19)20)14(18)16-12-7-8-4-5-9(12)6-8/h1-3,8-9,12H,4-7,15H2,(H,16,18).
What are the key properties of 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide?
3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide has a molecular weight of 275.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide is sourced from PubChem (CID 115549152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).