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

C17H23NO4 — CID 7072088

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO4/c1-11(2)15-9-4-12(3)10-16(15)22-17(19)13-5-7-14(8-6-13)18(20)21/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15-,16-/m1/s1
InChIKeyFAVDDVFCEHOGER-DAXOMENPSA-N
MW305.37 g/mol
LogP4.21
Rot. Bonds4

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate (PubChem CID 7072088) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
PubChem CID7072088
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO4/c1-11(2)15-9-4-12(3)10-16(15)22-17(19)13-5-7-14(8-6-13)18(20)21/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15-,16-/m1/s1
InChIKeyFAVDDVFCEHOGER-DAXOMENPSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.21
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,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
(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
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 101479881
(5-methyl-2-propan-2-ylcyclohexyl) 5-nitrothiophene-2-carboxylate
CID 4292101

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate (CID 7072088) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate?
The InChIKey is FAVDDVFCEHOGER-DAXOMENPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(2)15-9-4-12(3)10-16(15)22-17(19)13-5-7-14(8-6-13)18(20)21/h5-8,11-12,15-16H,4,9-10H2,1-3H3/t12-,15-,16-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate has a molecular weight of 305.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate is sourced from PubChem (CID 7072088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).