5-(3-hydroxyprop-1-ynyl)-2-nitrophenol

C9H7NO4 — CID 169485357

IUPAC5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C#CCO)cc1O
InChIInChI=1S/C9H7NO4/c11-5-1-2-7-3-4-8(10(13)14)9(12)6-7/h3-4,6,11-12H,5H2
InChIKeyGZGSEMYQCRWWPU-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.64
Rot. Bonds1

About 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol

5-(3-hydroxyprop-1-ynyl)-2-nitrophenol (PubChem CID 169485357) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
PubChem CID169485357
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C#CCO)cc1O
InChIInChI=1S/C9H7NO4/c11-5-1-2-7-3-4-8(10(13)14)9(12)6-7/h3-4,6,11-12H,5H2
InChIKeyGZGSEMYQCRWWPU-UHFFFAOYSA-N
XLogP0.64
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.64
H-Bond Donors ≤ 52
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

3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531
5-[2-(4-hydroxy-3-nitrophenyl)ethynyl]-2-nitrophenol
CID 139639931
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
2-nitro-5-sulfanylphenol
CID 57204619
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol (CID 169485357) is 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol is O=[N+]([O-])c1ccc(C#CCO)cc1O.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol?
The InChIKey is GZGSEMYQCRWWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-5-1-2-7-3-4-8(10(13)14)9(12)6-7/h3-4,6,11-12H,5H2.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol?
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol has a molecular weight of 193.16 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-nitrophenol is sourced from PubChem (CID 169485357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).