(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one

C10H13Br2NO3 — CID 124893986

IUPAC(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
SMILESC[C@]1(CBr)[C@H]2CC[C@]1(C)C(=O)[C@]2(Br)[N+](=O)[O-]
InChIInChI=1S/C10H13Br2NO3/c1-8-4-3-6(9(8,2)5-11)10(12,7(8)14)13(15)16/h6H,3-5H2,1-2H3/t6-,8-,9+,10-/m1/s1
InChIKeyQNOPRINAANCQME-SFKDOBOXSA-N
MW355.03 g/mol
LogP2.75
Rot. Bonds2

About (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one

(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one (PubChem CID 124893986) has the molecular formula C10H13Br2NO3 and a molecular weight of 355.03 g/mol. Its IUPAC name is (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
PubChem CID124893986
Molecular FormulaC10H13Br2NO3
Molecular Weight355.03 g/mol
Exact Mass352.93
IUPAC Name(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
SMILESC[C@]1(CBr)[C@H]2CC[C@]1(C)C(=O)[C@]2(Br)[N+](=O)[O-]
InChIInChI=1S/C10H13Br2NO3/c1-8-4-3-6(9(8,2)5-11)10(12,7(8)14)13(15)16/h6H,3-5H2,1-2H3/t6-,8-,9+,10-/m1/s1
InChIKeyQNOPRINAANCQME-SFKDOBOXSA-N
XLogP2.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.03
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813688
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 6559228
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 117059676
(1R,3R,4R)-1,7,7-trimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
CID 98059088
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
(NZ)-N-[(1R,4R,7R)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 7744961
[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium
CID 7126179
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one (CID 124893986) is (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one is C[C@]1(CBr)[C@H]2CC[C@]1(C)C(=O)[C@]2(Br)[N+](=O)[O-].
What is the InChIKey of (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
The InChIKey is QNOPRINAANCQME-SFKDOBOXSA-N. The full InChI is InChI=1S/C10H13Br2NO3/c1-8-4-3-6(9(8,2)5-11)10(12,7(8)14)13(15)16/h6H,3-5H2,1-2H3/t6-,8-,9+,10-/m1/s1.
What are the key properties of (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one?
(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one has a molecular weight of 355.03 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 124893986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).