(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol

C14H17N3O4 — CID 104890022

IUPAC(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
SMILESCc1nccn1CCOc1ccc([N+](=O)[O-])cc1[C@@H](C)O
InChIInChI=1S/C14H17N3O4/c1-10(18)13-9-12(17(19)20)3-4-14(13)21-8-7-16-6-5-15-11(16)2/h3-6,9-10,18H,7-8H2,1-2H3/t10-/m1/s1
InChIKeyRXZFNTXNOQYBHI-SNVBAGLBSA-N
MW291.31 g/mol
LogP2.23
Rot. Bonds6

About (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol

(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol (PubChem CID 104890022) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
PubChem CID104890022
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
SMILESCc1nccn1CCOc1ccc([N+](=O)[O-])cc1[C@@H](C)O
InChIInChI=1S/C14H17N3O4/c1-10(18)13-9-12(17(19)20)3-4-14(13)21-8-7-16-6-5-15-11(16)2/h3-6,9-10,18H,7-8H2,1-2H3/t10-/m1/s1
InChIKeyRXZFNTXNOQYBHI-SNVBAGLBSA-N
XLogP2.23
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
CID 116541603
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541942
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
(1S)-1-[4-methoxy-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanol
CID 82001790
1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541882
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
CID 106726363

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol (CID 104890022) is (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol is Cc1nccn1CCOc1ccc([N+](=O)[O-])cc1[C@@H](C)O.
What is the InChIKey of (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol?
The InChIKey is RXZFNTXNOQYBHI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10(18)13-9-12(17(19)20)3-4-14(13)21-8-7-16-6-5-15-11(16)2/h3-6,9-10,18H,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol?
(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol has a molecular weight of 291.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol is sourced from PubChem (CID 104890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).