3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol

C9H6ClNO3 — CID 169485317

IUPAC3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1C#CCO
InChIInChI=1S/C9H6ClNO3/c10-8-4-3-7(2-1-5-12)9(6-8)11(13)14/h3-4,6,12H,5H2
InChIKeyBKCJAFWFQGXQQS-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.59
Rot. Bonds1

About 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol

3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol (PubChem CID 169485317) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
PubChem CID169485317
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
SMILESO=[N+]([O-])c1cc(Cl)ccc1C#CCO
InChIInChI=1S/C9H6ClNO3/c10-8-4-3-7(2-1-5-12)9(6-8)11(13)14/h3-4,6,12H,5H2
InChIKeyBKCJAFWFQGXQQS-UHFFFAOYSA-N
XLogP1.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[(5-chloro-2-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62306222
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
2-(4-chloro-2-nitrophenyl)sulfinylethanol
CID 117060540
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
CID 58697900
CID 58697900
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979
2-(3-hydroxyprop-1-ynyl)-5-nitrobenzoic acid
CID 169485708

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol (CID 169485317) is 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol is O=[N+]([O-])c1cc(Cl)ccc1C#CCO.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol?
The InChIKey is BKCJAFWFQGXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8-4-3-7(2-1-5-12)9(6-8)11(13)14/h3-4,6,12H,5H2.
What are the key properties of 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol?
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol has a molecular weight of 211.60 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).