1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene

C15H11NO3 — CID 11288232

IUPAC1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
SMILESCOc1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO3/c1-19-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16(17)18/h2-5,7-8,10-11H,1H3
InChIKeyDPPYFUJFBOIFPW-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.00
Rot. Bonds2

About 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene

1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene (PubChem CID 11288232) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
PubChem CID11288232
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
SMILESCOc1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO3/c1-19-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16(17)18/h2-5,7-8,10-11H,1H3
InChIKeyDPPYFUJFBOIFPW-UHFFFAOYSA-N
XLogP3.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.00
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

2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene
CID 102320570
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
CID 158970449
2-[2-(4-methoxyphenyl)ethynyl]benzenediazonium
CID 101251401
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
(4-methoxyphenyl)-bis(2-nitrophenyl)bismuthane
CID 177435465
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
2-(4-methoxyphenyl)ethynyl-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-dimethylsilane
CID 102153351
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene (CID 11288232) is 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene is COc1ccc(C#Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene?
The InChIKey is DPPYFUJFBOIFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-19-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16(17)18/h2-5,7-8,10-11H,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene?
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene has a molecular weight of 253.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene is sourced from PubChem (CID 11288232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).