2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid

C9H15NO4 — CID 11944007

IUPAC2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
SMILESC[C@@H]1CCC[C@H]([N+](=O)[O-])[C@@H]1CC(=O)O
InChIInChI=1S/C9H15NO4/c1-6-3-2-4-8(10(13)14)7(6)5-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8+/m1/s1
InChIKeyHYZPNFFNOXOYFJ-PRJMDXOYSA-N
MW201.22 g/mol
LogP1.54
Rot. Bonds3

About 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid

2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid (PubChem CID 11944007) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
PubChem CID11944007
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid
SMILESC[C@@H]1CCC[C@H]([N+](=O)[O-])[C@@H]1CC(=O)O
InChIInChI=1S/C9H15NO4/c1-6-3-2-4-8(10(13)14)7(6)5-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8+/m1/s1
InChIKeyHYZPNFFNOXOYFJ-PRJMDXOYSA-N
XLogP1.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(1R,2S,6R)-2-methyl-6-nitrocyclohexyl]acetic acid
CID 11944013
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
2-(10-bicyclo[4.3.1]decanyl)acetic acid
CID 115020771
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 124780723
2-(2-methyl-5-propan-2-ylcyclopentyl)acetic acid
CID 121221263
2-[1-(2-methylcyclopentanecarbonyl)azetidin-3-yl]acetic acid
CID 107175580
2-chloro-1,3-dinitrocyclohexane
CID 154109386
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
CID 13046627
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497
potassium;2-cyclohexylacetic acid;hydride
CID 174261063
2-[1-(2-methylcyclohexyl)piperidin-4-yl]acetic acid
CID 79606528
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid (CID 11944007) is 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid is C[C@@H]1CCC[C@H]([N+](=O)[O-])[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid?
The InChIKey is HYZPNFFNOXOYFJ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6-3-2-4-8(10(13)14)7(6)5-9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8+/m1/s1.
What are the key properties of 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid?
2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid has a molecular weight of 201.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S)-2-methyl-6-nitrocyclohexyl]acetic acid is sourced from PubChem (CID 11944007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).