(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol

C13H15NO4 — CID 104890437

IUPAC(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
SMILESC#CCCCOc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C13H15NO4/c1-3-4-5-8-18-13-7-6-11(14(16)17)9-12(13)10(2)15/h1,6-7,9-10,15H,4-5,8H2,2H3/t10-/m0/s1
InChIKeyRPVXJGOVLBHSFL-JTQLQIEISA-N
MW249.27 g/mol
LogP2.44
Rot. Bonds6

About (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol

(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol (PubChem CID 104890437) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
PubChem CID104890437
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
SMILESC#CCCCOc1ccc([N+](=O)[O-])cc1[C@H](C)O
InChIInChI=1S/C13H15NO4/c1-3-4-5-8-18-13-7-6-11(14(16)17)9-12(13)10(2)15/h1,6-7,9-10,15H,4-5,8H2,2H3/t10-/m0/s1
InChIKeyRPVXJGOVLBHSFL-JTQLQIEISA-N
XLogP2.44
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
(1S)-1-[2-(3-methylbut-3-enoxy)-5-nitrophenyl]ethanol
CID 104929606
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
(1R)-1-[5-nitro-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanol
CID 106726363
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1R)-1-[5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 104890123
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylacetamide
CID 116541811
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
N-cyclopropyl-3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890101

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol (CID 104890437) is (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol is C#CCCCOc1ccc([N+](=O)[O-])cc1[C@H](C)O.
What is the InChIKey of (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol?
The InChIKey is RPVXJGOVLBHSFL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-4-5-8-18-13-7-6-11(14(16)17)9-12(13)10(2)15/h1,6-7,9-10,15H,4-5,8H2,2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol?
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol has a molecular weight of 249.27 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol is sourced from PubChem (CID 104890437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).