[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol

C16H20N2O4 — CID 168854206

IUPAC[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol
SMILESCOc1cc2cn(C3CCC(CO)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-22-16-7-13-9-17(8-12(13)6-15(16)18(20)21)14-4-2-11(10-19)3-5-14/h6-9,11,14,19H,2-5,10H2,1H3
InChIKeyXXMOTQKEANTZLX-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.28
Rot. Bonds4

About [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol

[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol (PubChem CID 168854206) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol
PubChem CID168854206
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol
SMILESCOc1cc2cn(C3CCC(CO)CC3)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-22-16-7-13-9-17(8-12(13)6-15(16)18(20)21)14-4-2-11(10-19)3-5-14/h6-9,11,14,19H,2-5,10H2,1H3
InChIKeyXXMOTQKEANTZLX-UHFFFAOYSA-N
XLogP3.28
TPSA77.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663
2-(1,1-dihydroxythian-4-yl)-6-methoxy-5-nitroindazole
CID 137377624
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
[4-(4-fluoro-5-methyl-2-nitrophenoxy)cyclohexyl]methanol
CID 106825684
[4-(4-chloro-2-nitrophenoxy)cyclohexyl]methanol
CID 106825751
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539569
4-(6-methoxy-5-nitroindazol-2-yl)-2-methylbutan-2-ol
CID 165162318
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
CID 119622892

Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol?
The IUPAC name of [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol (CID 168854206) is [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol.
What is the SMILES notation for [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol?
The canonical SMILES for [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol is COc1cc2cn(C3CCC(CO)CC3)cc2cc1[N+](=O)[O-].
What is the InChIKey of [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol?
The InChIKey is XXMOTQKEANTZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-16-7-13-9-17(8-12(13)6-15(16)18(20)21)14-4-2-11(10-19)3-5-14/h6-9,11,14,19H,2-5,10H2,1H3.
What are the key properties of [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol?
[4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol has a molecular weight of 304.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-6-nitroisoindol-2-yl)cyclohexyl]methanol is sourced from PubChem (CID 168854206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).