1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene

C17H25NO3 — CID 10661260

IUPAC1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO3/c1-12(2)16-9-4-13(3)10-17(16)21-11-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyVXMJTWXUEVQYQA-XOKHGSTOSA-N
MW291.39 g/mol
LogP4.57
Rot. Bonds5

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

1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene (PubChem CID 10661260) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
PubChem CID10661260
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO3/c1-12(2)16-9-4-13(3)10-17(16)21-11-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyVXMJTWXUEVQYQA-XOKHGSTOSA-N
XLogP4.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
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-[4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 105349458
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
1-[ethoxy-[2-[ethoxy-[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]phenyl]phosphoryl]ethynyl]phosphoryl]-4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
CID 102072005
2-bromo-1-fluoro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzene
CID 63458044
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-nitro-2-oxo-1-pyridinyl)acetate
CID 51703907
2-chloro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine
CID 55195389
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
[3-methyl-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 114479302
[4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 43104736

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene?
The IUPAC name of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene (CID 10661260) is 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene?
The canonical SMILES for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene?
The InChIKey is VXMJTWXUEVQYQA-XOKHGSTOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)16-9-4-13(3)10-17(16)21-11-14-5-7-15(8-6-14)18(19)20/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene?
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene has a molecular weight of 291.39 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene is sourced from PubChem (CID 10661260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).