(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane

C10H18ClNO2 — CID 11063945

IUPAC(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]1(Cl)[N+](=O)[O-]
InChIInChI=1S/C10H18ClNO2/c1-7(2)9-5-4-8(3)6-10(9,11)12(13)14/h7-9H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyIGSYIELJRWDIDG-UTLUCORTSA-N
MW219.71 g/mol
LogP3.29
Rot. Bonds2

About (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane

(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane (PubChem CID 11063945) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane
PubChem CID11063945
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]1(Cl)[N+](=O)[O-]
InChIInChI=1S/C10H18ClNO2/c1-7(2)9-5-4-8(3)6-10(9,11)12(13)14/h7-9H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyIGSYIELJRWDIDG-UTLUCORTSA-N
XLogP3.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 53.29
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
1-(cyclopentylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 55027769
1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
(1S,2S,5R)-1-bromo-5-methyl-1-nitroso-2-propan-2-ylcyclohexane
CID 134886274
(1R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491800
3-methyl-1,1-dinitrocyclopentane
CID 88539382
CID 11151972
CID 11151972
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane?
The IUPAC name of (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane (CID 11063945) is (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane.
What is the SMILES notation for (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane?
The canonical SMILES for (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@]1(Cl)[N+](=O)[O-].
What is the InChIKey of (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane?
The InChIKey is IGSYIELJRWDIDG-UTLUCORTSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-7(2)9-5-4-8(3)6-10(9,11)12(13)14/h7-9H,4-6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane?
(1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane has a molecular weight of 219.71 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-chloro-5-methyl-1-nitro-2-propan-2-ylcyclohexane is sourced from PubChem (CID 11063945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).