1-(2-methoxyethynyl)-3-nitrobenzene

C9H7NO3 — CID 68825288

IUPAC1-(2-methoxyethynyl)-3-nitrobenzene
SMILESCOC#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO3/c1-13-6-5-8-3-2-4-9(7-8)10(11)12/h2-4,7H,1H3
InChIKeyHKJDKGUSDWJJQC-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.55
Rot. Bonds1

About 1-(2-methoxyethynyl)-3-nitrobenzene

1-(2-methoxyethynyl)-3-nitrobenzene (PubChem CID 68825288) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1-(2-methoxyethynyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-methoxyethynyl)-3-nitrobenzene
PubChem CID68825288
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1-(2-methoxyethynyl)-3-nitrobenzene
SMILESCOC#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO3/c1-13-6-5-8-3-2-4-9(7-8)10(11)12/h2-4,7H,1H3
InChIKeyHKJDKGUSDWJJQC-UHFFFAOYSA-N
XLogP1.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
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

methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377
1-methyl-3-nitrobenzene
CID 7422
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-methyl-3-nitrobenzene chloride
CID 20509973
bis(3-nitrophenyl)diazene
CID 10858607
azane;1-methyl-3-nitrobenzene
CID 174504430
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethynyl)-3-nitrobenzene?
The IUPAC name of 1-(2-methoxyethynyl)-3-nitrobenzene (CID 68825288) is 1-(2-methoxyethynyl)-3-nitrobenzene.
What is the SMILES notation for 1-(2-methoxyethynyl)-3-nitrobenzene?
The canonical SMILES for 1-(2-methoxyethynyl)-3-nitrobenzene is COC#Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methoxyethynyl)-3-nitrobenzene?
The InChIKey is HKJDKGUSDWJJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-6-5-8-3-2-4-9(7-8)10(11)12/h2-4,7H,1H3.
What are the key properties of 1-(2-methoxyethynyl)-3-nitrobenzene?
1-(2-methoxyethynyl)-3-nitrobenzene has a molecular weight of 177.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethynyl)-3-nitrobenzene is sourced from PubChem (CID 68825288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).