1-(3-chloroprop-1-ynyl)-4-nitrobenzene

C9H6ClNO2 — CID 91875200

IUPAC1-(3-chloroprop-1-ynyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C#CCCl)cc1
InChIInChI=1S/C9H6ClNO2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h3-6H,7H2
InChIKeyLIYNZYQBFYLTMR-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.19
Rot. Bonds1

About 1-(3-chloroprop-1-ynyl)-4-nitrobenzene

1-(3-chloroprop-1-ynyl)-4-nitrobenzene (PubChem CID 91875200) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-nitrobenzene
PubChem CID91875200
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name1-(3-chloroprop-1-ynyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C#CCCl)cc1
InChIInChI=1S/C9H6ClNO2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h3-6H,7H2
InChIKeyLIYNZYQBFYLTMR-UHFFFAOYSA-N
XLogP2.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
CID 75041346

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-nitrobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-nitrobenzene (CID 91875200) is 1-(3-chloroprop-1-ynyl)-4-nitrobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-nitrobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(C#CCCl)cc1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-nitrobenzene?
The InChIKey is LIYNZYQBFYLTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h3-6H,7H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-nitrobenzene?
1-(3-chloroprop-1-ynyl)-4-nitrobenzene has a molecular weight of 195.60 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-nitrobenzene is sourced from PubChem (CID 91875200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).