4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile

C12H12N2O4 — CID 102735480

IUPAC4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(O[C@@H]2CCC[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O4/c13-7-8-4-5-11(9(6-8)14(16)17)18-12-3-1-2-10(12)15/h4-6,10,12,15H,1-3H2/t10-,12-/m1/s1
InChIKeyHOZJKOMXEVORLT-ZYHUDNBSSA-N
MW248.24 g/mol
LogP1.76
Rot. Bonds3

About 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile

4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile (PubChem CID 102735480) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
PubChem CID102735480
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(O[C@@H]2CCC[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O4/c13-7-8-4-5-11(9(6-8)14(16)17)18-12-3-1-2-10(12)15/h4-6,10,12,15H,1-3H2/t10-,12-/m1/s1
InChIKeyHOZJKOMXEVORLT-ZYHUDNBSSA-N
XLogP1.76
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.76
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

2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404
2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60881807
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
CID 62808322
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
CID 113233610
trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 102735560
2-(4-methoxy-3-nitrophenoxy)cyclopentan-1-ol
CID 103202112
3-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417
3-(2-hydroxycyclopentyl)oxy-4-methylbenzonitrile
CID 107659871
2-(4,5-dichloro-2-nitrophenoxy)cyclopentan-1-ol
CID 107501246
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
2-(4-nitronaphthalen-1-yl)oxycyclopentan-1-ol
CID 63690282

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile?
The IUPAC name of 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile (CID 102735480) is 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile?
The canonical SMILES for 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile is N#Cc1ccc(O[C@@H]2CCC[C@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile?
The InChIKey is HOZJKOMXEVORLT-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-7-8-4-5-11(9(6-8)14(16)17)18-12-3-1-2-10(12)15/h4-6,10,12,15H,1-3H2/t10-,12-/m1/s1.
What are the key properties of 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile?
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile has a molecular weight of 248.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile is sourced from PubChem (CID 102735480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).