(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide

C11H15N3O — CID 134875238

IUPAC(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide
SMILESC[C@@H]1C(C(=O)N=[N+]=[N-])=C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H15N3O/c1-6-8(10(15)13-14-12)4-7-5-9(6)11(7,2)3/h4,6-7,9H,5H2,1-3H3/t6-,7-,9-/m1/s1
InChIKeyTVQZXPREFIKWGV-ZXFLCMHBSA-N
MW205.26 g/mol
LogP3.06
Rot. Bonds1

About (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide

(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide (PubChem CID 134875238) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide.

Molecular Properties

Compound Name(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide
PubChem CID134875238
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide
SMILESC[C@@H]1C(C(=O)N=[N+]=[N-])=C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H15N3O/c1-6-8(10(15)13-14-12)4-7-5-9(6)11(7,2)3/h4,6-7,9H,5H2,1-3H3/t6-,7-,9-/m1/s1
InChIKeyTVQZXPREFIKWGV-ZXFLCMHBSA-N
XLogP3.06
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide
CID 173394328
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5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl azide
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1,3-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)-4,5-dihydroimidazol-1-ium
CID 22661628
2-azido-2,6,6-trimethylbicyclo[3.1.0]hexan-3-ol
CID 59730591
ethane;2,2,4,8-tetramethyl-3,4-dihydrochromene-6-carbonyl azide
CID 143066121
CID 23051882
CID 23051882
4-(4-carbonazidoylphenyl)benzoyl azide
CID 101036064
cis-(1S,2R)-cyclopropane-1,2-dicarbonyl azide
CID 13108219
2,6-dimethylpyridine-3,5-dicarbonyl azide
CID 13287143
benzoyl azide;hydrochloride
CID 174620684
ethyl (1R,2R,5R,6R,7R,8R)-10-carbonazidoyl-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undec-9-ene-8-carboxylate
CID 46900162

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide?
The IUPAC name of (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide (CID 134875238) is (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide.
What is the SMILES notation for (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide?
The canonical SMILES for (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide is C[C@@H]1C(C(=O)N=[N+]=[N-])=C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide?
The InChIKey is TVQZXPREFIKWGV-ZXFLCMHBSA-N. The full InChI is InChI=1S/C11H15N3O/c1-6-8(10(15)13-14-12)4-7-5-9(6)11(7,2)3/h4,6-7,9H,5H2,1-3H3/t6-,7-,9-/m1/s1.
What are the key properties of (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide?
(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide has a molecular weight of 205.26 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide is sourced from PubChem (CID 134875238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).