N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine

C14H19N3O2 — CID 98871144

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine
SMILESC[C@H](Nc1ncccc1[N+](=O)[O-])[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H19N3O2/c1-9(12-8-10-4-5-11(12)7-10)16-14-13(17(18)19)3-2-6-15-14/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,15,16)/t9-,10-,11-,12+/m0/s1
InChIKeyMXIPPRVEUBMSCQ-FIQHERPVSA-N
MW261.32 g/mol
LogP3.23
Rot. Bonds4

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine (PubChem CID 98871144) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine
PubChem CID98871144
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine
SMILESC[C@H](Nc1ncccc1[N+](=O)[O-])[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H19N3O2/c1-9(12-8-10-4-5-11(12)7-10)16-14-13(17(18)19)3-2-6-15-14/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,15,16)/t9-,10-,11-,12+/m0/s1
InChIKeyMXIPPRVEUBMSCQ-FIQHERPVSA-N
XLogP3.23
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 62406132
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
CID 62100526
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine
CID 100615398
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
CID 65341723
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752046
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160232
3-amino-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]pyridine-4-carbonitrile
CID 82817357
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-cyclopropylimidazol-2-amine
CID 106557764
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2-nitroanilino)propanamide
CID 16962798
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]isoquinolin-7-ol
CID 106537295
N-(2-methylcyclopropyl)-3-nitropyridin-2-amine
CID 62396767

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine (CID 98871144) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine is C[C@H](Nc1ncccc1[N+](=O)[O-])[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine?
The InChIKey is MXIPPRVEUBMSCQ-FIQHERPVSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(12-8-10-4-5-11(12)7-10)16-14-13(17(18)19)3-2-6-15-14/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,15,16)/t9-,10-,11-,12+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine has a molecular weight of 261.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 98871144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).