3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol

C10H9NO4 — CID 169485541

IUPAC3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
SMILESCOc1ccc([N+](=O)[O-])cc1C#CCO
InChIInChI=1S/C10H9NO4/c1-15-10-5-4-9(11(13)14)7-8(10)3-2-6-12/h4-5,7,12H,6H2,1H3
InChIKeyFNOXOJCGOOAACI-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.95
Rot. Bonds2

About 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol

3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol (PubChem CID 169485541) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
PubChem CID169485541
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol
SMILESCOc1ccc([N+](=O)[O-])cc1C#CCO
InChIInChI=1S/C10H9NO4/c1-15-10-5-4-9(11(13)14)7-8(10)3-2-6-12/h4-5,7,12H,6H2,1H3
InChIKeyFNOXOJCGOOAACI-UHFFFAOYSA-N
XLogP0.95
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
2-(2-methoxy-5-nitrophenyl)ethynyl-trimethylsilane
CID 142387759
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928
2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
CID 170468609
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
CID 169485708
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol (CID 169485541) is 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol is COc1ccc([N+](=O)[O-])cc1C#CCO.
What is the InChIKey of 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol?
The InChIKey is FNOXOJCGOOAACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10-5-4-9(11(13)14)7-8(10)3-2-6-12/h4-5,7,12H,6H2,1H3.
What are the key properties of 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol?
3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol has a molecular weight of 207.18 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitrophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).