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

C15H11NO3 — CID 176548422

IUPAC2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
SMILESC#Cc1cc(-c2ccccc2OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO3/c1-3-11-10-12(8-9-14(11)16(17)18)13-6-4-5-7-15(13)19-2/h1,4-10H,2H3
InChIKeyCQOUSUQOUBAPIX-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.25
Rot. Bonds3

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

2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene (PubChem CID 176548422) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene.

Molecular Properties

Compound Name2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
PubChem CID176548422
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene
SMILESC#Cc1cc(-c2ccccc2OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO3/c1-3-11-10-12(8-9-14(11)16(17)18)13-6-4-5-7-15(13)19-2/h1,4-10H,2H3
InChIKeyCQOUSUQOUBAPIX-UHFFFAOYSA-N
XLogP3.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.25
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-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
CID 176548420
2-ethynyl-1-nitro-4-phenylbenzene
CID 176548417
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
1-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide
CID 175087835
2-fluoro-5-(2-methoxyphenyl)-3-nitrobenzoic acid
CID 171121619
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
4-methoxy-2-(2-methoxyphenyl)-5-nitrobenzoic acid
CID 19604448
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene?
The IUPAC name of 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene (CID 176548422) is 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene.
What is the SMILES notation for 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene?
The canonical SMILES for 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene is C#Cc1cc(-c2ccccc2OC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene?
The InChIKey is CQOUSUQOUBAPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-3-11-10-12(8-9-14(11)16(17)18)13-6-4-5-7-15(13)19-2/h1,4-10H,2H3.
What are the key properties of 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene?
2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene has a molecular weight of 253.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-(2-methoxyphenyl)-1-nitrobenzene is sourced from PubChem (CID 176548422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).