1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene

C14H8BrNO2 — CID 102320563

IUPAC1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C#Cc1cccc(Br)c1
InChIInChI=1S/C14H8BrNO2/c15-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16(17)18/h1-7,10H
InChIKeyFQMSSOQODBVLMP-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.76
Rot. Bonds1

About 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene

1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene (PubChem CID 102320563) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
PubChem CID102320563
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C#Cc1cccc(Br)c1
InChIInChI=1S/C14H8BrNO2/c15-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16(17)18/h1-7,10H
InChIKeyFQMSSOQODBVLMP-UHFFFAOYSA-N
XLogP3.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
1-(3-bromoprop-1-ynyl)-2-nitrobenzene
CID 91874957
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
1-bromo-2-nitrobenzene
CID 158366116
3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
CID 13072742
CID 89292002
CID 89292002
1-bromo-2-nitrobenzene;1-bromo-3-nitrobenzene;pyridine
CID 87897015
CID 143700845
CID 143700845
1-bromo-2-nitrobenzene;ethane
CID 91072043
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 102320566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene?
The IUPAC name of 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene (CID 102320563) is 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1C#Cc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene?
The InChIKey is FQMSSOQODBVLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16(17)18/h1-7,10H.
What are the key properties of 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene?
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene has a molecular weight of 302.13 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene is sourced from PubChem (CID 102320563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).