(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane

C10H18BrNO — CID 134886274

IUPAC(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(Br)N=O
InChIInChI=1S/C10H18BrNO/c1-7(2)9-5-4-8(3)6-10(9,11)12-13/h7-9H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyBCIRGGWTJCMDPF-KXUCPTDWSA-N
MW248.16 g/mol
LogP3.94
Rot. Bonds2

About (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane

(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane (PubChem CID 134886274) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane
PubChem CID134886274
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(Br)N=O
InChIInChI=1S/C10H18BrNO/c1-7(2)9-5-4-8(3)6-10(9,11)12-13/h7-9H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyBCIRGGWTJCMDPF-KXUCPTDWSA-N
XLogP3.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R)-1-chloro-5-methyl-1-nitroso-2-propan-2-ylcyclohexane
CID 134994121
(4S,7R)-7-methyl-4-propan-2-yl-1,2-diazaspiro[2.5]oct-1-ene
CID 45096322
7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
CID 15728160
ethane;1-fluoro-1,5-dimethyl-2-propan-2-ylcyclohexane
CID 171106643
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
(1R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491800
(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane
CID 11063945
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863
2,9-dimethyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-one
CID 68641707
(8R,11S)-8-methyl-3,11-di(propan-2-yl)-2,4-dioxaspiro[5.5]undecane
CID 168973924
N-[(1S,2R,5S)-1-ethyl-5-methyl-2-propan-2-ylcyclohexyl]formamide
CID 141209786

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane?
The IUPAC name of (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane (CID 134886274) is (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(Br)N=O.
What is the InChIKey of (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane?
The InChIKey is BCIRGGWTJCMDPF-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H18BrNO/c1-7(2)9-5-4-8(3)6-10(9,11)12-13/h7-9H,4-6H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane?
(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane has a molecular weight of 248.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane is sourced from PubChem (CID 134886274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).