[(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate

C11H12BrNO4 — CID 134857102

IUPAC[(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate
SMILESCO[C@@H]1CCc2ccc(Br)cc2[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-16-10-5-3-7-2-4-8(12)6-9(7)11(10)17-13(14)15/h2,4,6,10-11H,3,5H2,1H3/t10-,11-/m1/s1
InChIKeyVAYDTVVQIQSKIJ-GHMZBOCLSA-N
MW302.12 g/mol
LogP2.66
Rot. Bonds3

About [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate

[(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate (PubChem CID 134857102) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate.

Molecular Properties

Compound Name[(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate
PubChem CID134857102
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name[(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate
SMILESCO[C@@H]1CCc2ccc(Br)cc2[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-16-10-5-3-7-2-4-8(12)6-9(7)11(10)17-13(14)15/h2,4,6,10-11H,3,5H2,1H3/t10-,11-/m1/s1
InChIKeyVAYDTVVQIQSKIJ-GHMZBOCLSA-N
XLogP2.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

(1R,2R)-7-bromo-1,2,3,4-tetrahydronaphthalene-1,2-diol
CID 14915824
(1R,2R)-7-bromo-1,2-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 134833207
2,7-Dibromo-9,10-dimethoxy-9,10-dihydrophenanthrene
CID 23150368
6-Bromo-2-methoxy-1,2,3,4-tetrahydronaphthalene
CID 53438790
(9S,10S)-2,7-dibromo-9,10-dimethoxy-9,10-dihydrophenanthrene
CID 67433900
(9R,10R)-2,7-dibromo-9,10-dimethoxy-9,10-dihydrophenanthrene
CID 67433902
3-Bromo-9,10-dimethoxy-9,10-dihydrophenanthrene
CID 85676982
6-Bromo-1-methoxy-1,2,3,4-tetrahydronaphthalene
CID 105502619
(6-Bromo-1,2,3,4-tetrahydronaphthalen-1-yl) hypoiodite
CID 118394441
6-Bromo-1-ethoxy-1,2,3,4-tetrahydronaphthalene
CID 124174516
7-Bromo-2-(2-methoxyethoxy)-1,2,3,4-tetrahydronaphthalene
CID 141791049
6-Bromo-1-methoxy-1,2,3,4-tetrahydronaphthalene;ethane
CID 144926218

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate?
The IUPAC name of [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate (CID 134857102) is [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate.
What is the SMILES notation for [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate?
The canonical SMILES for [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate is CO[C@@H]1CCc2ccc(Br)cc2[C@H]1O[N+](=O)[O-].
What is the InChIKey of [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate?
The InChIKey is VAYDTVVQIQSKIJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-16-10-5-3-7-2-4-8(12)6-9(7)11(10)17-13(14)15/h2,4,6,10-11H,3,5H2,1H3/t10-,11-/m1/s1.
What are the key properties of [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate?
[(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate has a molecular weight of 302.12 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-7-bromo-2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl] nitrate is sourced from PubChem (CID 134857102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).