2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene

C16H13NO3 — CID 102320570

IUPAC2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene
SMILESCOc1ccc(C#Cc2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO3/c1-12-4-3-5-16(17(18)19)15(12)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10H,1-2H3
InChIKeyLFKYNRXIFCQDFA-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.31
Rot. Bonds2

About 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene

2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene (PubChem CID 102320570) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene
PubChem CID102320570
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene
SMILESCOc1ccc(C#Cc2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO3/c1-12-4-3-5-16(17(18)19)15(12)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10H,1-2H3
InChIKeyLFKYNRXIFCQDFA-UHFFFAOYSA-N
XLogP3.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.31
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

1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
CID 61055081
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
CID 60523296
1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
CID 59356855
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
2-(2-methoxy-6-nitrophenyl)ethynyl-trimethylsilane
CID 165354100
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
CID 154710639
(4-methoxyphenyl)-bis(2-nitrophenyl)bismuthane
CID 177435465
(2,4-dinitrophenyl) 3-(4-methoxyphenyl)prop-2-ynoate
CID 10688650
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene (CID 102320570) is 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene is COc1ccc(C#Cc2c(C)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene?
The InChIKey is LFKYNRXIFCQDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-12-4-3-5-16(17(18)19)15(12)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10H,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene?
2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene has a molecular weight of 267.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethynyl]-1-methyl-3-nitrobenzene is sourced from PubChem (CID 102320570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).