[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate

C15H25N3O6 — CID 164865530

IUPAC[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
SMILESCC1(C)CC2=CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])CC(CCN)(C2)C1
InChIInChI=1S/C15H25N3O6/c1-14(2)6-11-5-12(8-15(7-11,10-14)3-4-16)13(24-18(21)22)9-23-17(19)20/h5,12-13H,3-4,6-10,16H2,1-2H3
InChIKeyYQUSVZBDXVNIOW-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.26
Rot. Bonds8

About [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate

[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate (PubChem CID 164865530) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate.

Molecular Properties

Compound Name[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
PubChem CID164865530
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate
SMILESCC1(C)CC2=CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])CC(CCN)(C2)C1
InChIInChI=1S/C15H25N3O6/c1-14(2)6-11-5-12(8-15(7-11,10-14)3-4-16)13(24-18(21)22)9-23-17(19)20/h5,12-13H,3-4,6-10,16H2,1-2H3
InChIKeyYQUSVZBDXVNIOW-UHFFFAOYSA-N
XLogP2.26
TPSA130.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645153
1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
CID 138665978
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
(3-amino-7-ethyl-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl nitrate
CID 138741336
1-[5-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]propyl nitrate
CID 138667013
[3-[3-(aminomethyl)-5,7-diethyl-1-adamantyl]-1-nitrooxybutan-2-yl] nitrate
CID 155645133
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
CID 53356918
CID 53356918
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate?
The IUPAC name of [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate (CID 164865530) is [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate.
What is the SMILES notation for [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate?
The canonical SMILES for [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate is CC1(C)CC2=CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])CC(CCN)(C2)C1.
What is the InChIKey of [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate?
The InChIKey is YQUSVZBDXVNIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-14(2)6-11-5-12(8-15(7-11,10-14)3-4-16)13(24-18(21)22)9-23-17(19)20/h5,12-13H,3-4,6-10,16H2,1-2H3.
What are the key properties of [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate?
[1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate has a molecular weight of 343.38 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-aminoethyl)-7,7-dimethyl-3-bicyclo[3.3.1]non-1-enyl]-2-nitrooxyethyl] nitrate is sourced from PubChem (CID 164865530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).