(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol

C13H17NO4 — CID 104929606

IUPAC(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
SMILESC=C(C)CCOc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C13H17NO4/c1-9(2)6-7-18-13-5-4-11(14(16)17)8-12(13)10(3)15/h4-5,8,10,15H,1,6-7H2,2-3H3/t10-/m0/s1
InChIKeyGVGVDRHVNUNZFH-JTQLQIEISA-N
MW251.28 g/mol
LogP2.99
Rot. Bonds6

About (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol

(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol (PubChem CID 104929606) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
PubChem CID104929606
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
SMILESC=C(C)CCOc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C13H17NO4/c1-9(2)6-7-18-13-5-4-11(14(16)17)8-12(13)10(3)15/h4-5,8,10,15H,1,6-7H2,2-3H3/t10-/m0/s1
InChIKeyGVGVDRHVNUNZFH-JTQLQIEISA-N
XLogP2.99
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
CID 106726363
N-cyclopropyl-3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890101
N-cyclopropyl-3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890356
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 104929578
(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 104890123
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol (CID 104929606) is (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol is C=C(C)CCOc1ccc([N+](=O)[O-])cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol?
The InChIKey is GVGVDRHVNUNZFH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)6-7-18-13-5-4-11(14(16)17)8-12(13)10(3)15/h4-5,8,10,15H,1,6-7H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol?
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol has a molecular weight of 251.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol is sourced from PubChem (CID 104929606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).