[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate

C18H25NO4 — CID 11869906

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25NO4/c1-11(2)15-8-5-12(3)9-17(15)23-18(20)14-7-6-13(4)16(10-14)19(21)22/h6-7,10-12,15,17H,5,8-9H2,1-4H3/t12-,15+,17-/m0/s1
InChIKeyXINZBBUNEQVDIC-MJEQTWJJSA-N
MW319.40 g/mol
LogP4.52
Rot. Bonds4

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate (PubChem CID 11869906) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
PubChem CID11869906
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25NO4/c1-11(2)15-8-5-12(3)9-17(15)23-18(20)14-7-6-13(4)16(10-14)19(21)22/h6-7,10-12,15,17H,5,8-9H2,1-4H3/t12-,15+,17-/m0/s1
InChIKeyXINZBBUNEQVDIC-MJEQTWJJSA-N
XLogP4.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.52
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,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 101479881
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 24653200
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
CID 4292101
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate (CID 11869906) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate?
The InChIKey is XINZBBUNEQVDIC-MJEQTWJJSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11(2)15-8-5-12(3)9-17(15)23-18(20)14-7-6-13(4)16(10-14)19(21)22/h6-7,10-12,15,17H,5,8-9H2,1-4H3/t12-,15+,17-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate has a molecular weight of 319.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 11869906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).