[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium

C11H18BrN4O+ — CID 7126179

IUPAC[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium
SMILESC[C@]12CC[C@H](/C(=N\[NH+]=C(N)N)C1=O)[C@@]2(C)CBr
InChIInChI=1S/C11H17BrN4O/c1-10-4-3-6(11(10,2)5-12)7(8(10)17)15-16-9(13)14/h6H,3-5H2,1-2H3,(H4,13,14,16)/p+1/b15-7+/t6-,10+,11-/m1/s1
InChIKeyMWWIFFOPFPFRNH-BNUZLQKQSA-O
MW302.20 g/mol
LogP-0.90
Rot. Bonds2

About [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium

[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium (PubChem CID 7126179) has the molecular formula C11H18BrN4O+ and a molecular weight of 302.20 g/mol. Its IUPAC name is [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium
PubChem CID7126179
Molecular FormulaC11H18BrN4O+
Molecular Weight302.20 g/mol
Exact Mass301.07
IUPAC Name[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium
SMILESC[C@]12CC[C@H](/C(=N\[NH+]=C(N)N)C1=O)[C@@]2(C)CBr
InChIInChI=1S/C11H17BrN4O/c1-10-4-3-6(11(10,2)5-12)7(8(10)17)15-16-9(13)14/h6H,3-5H2,1-2H3,(H4,13,14,16)/p+1/b15-7+/t6-,10+,11-/m1/s1
InChIKeyMWWIFFOPFPFRNH-BNUZLQKQSA-O
XLogP-0.90
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 6860848
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813688
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
CID 10262951
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
2-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374708
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403
(NZ)-N-[(1R,4R,7R)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 7744961
(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 6559228
3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid
CID 129374717

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium?
The IUPAC name of [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium (CID 7126179) is [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium.
What is the SMILES notation for [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium?
The canonical SMILES for [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium is C[C@]12CC[C@H](/C(=N\[NH+]=C(N)N)C1=O)[C@@]2(C)CBr.
What is the InChIKey of [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium?
The InChIKey is MWWIFFOPFPFRNH-BNUZLQKQSA-O. The full InChI is InChI=1S/C11H17BrN4O/c1-10-4-3-6(11(10,2)5-12)7(8(10)17)15-16-9(13)14/h6H,3-5H2,1-2H3,(H4,13,14,16)/p+1/b15-7+/t6-,10+,11-/m1/s1.
What are the key properties of [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium?
[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium has a molecular weight of 302.20 g/mol, XLogP of -0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium is sourced from PubChem (CID 7126179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).