1-ethynyl-2-(2-nitrophenyl)benzene

C14H9NO2 — CID 163365912

IUPAC1-ethynyl-2-(2-nitrophenyl)benzene
SMILESC#Cc1ccccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9NO2/c1-2-11-7-3-4-8-12(11)13-9-5-6-10-14(13)15(16)17/h1,3-10H
InChIKeyMTTWULYSEFCWQC-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.24
Rot. Bonds2

About 1-ethynyl-2-(2-nitrophenyl)benzene

1-ethynyl-2-(2-nitrophenyl)benzene (PubChem CID 163365912) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-ethynyl-2-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(2-nitrophenyl)benzene
PubChem CID163365912
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name1-ethynyl-2-(2-nitrophenyl)benzene
SMILESC#Cc1ccccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H9NO2/c1-2-11-7-3-4-8-12(11)13-9-5-6-10-14(13)15(16)17/h1,3-10H
InChIKeyMTTWULYSEFCWQC-UHFFFAOYSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 53.24
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

1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2-ethynyl-6-nitroaniline
CID 129104690
2-ethynyl-1,3-dinitrobenzene
CID 174667874
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2-(2-nitrophenyl)benzenesulfinate
CID 67258101
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
2-ethynyl-4-(2-fluorophenyl)-1-nitrobenzene
CID 176548420
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
1,2,3-trifluoro-4-(2-nitrophenyl)benzene
CID 141419715
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(2-nitrophenyl)benzene?
The IUPAC name of 1-ethynyl-2-(2-nitrophenyl)benzene (CID 163365912) is 1-ethynyl-2-(2-nitrophenyl)benzene.
What is the SMILES notation for 1-ethynyl-2-(2-nitrophenyl)benzene?
The canonical SMILES for 1-ethynyl-2-(2-nitrophenyl)benzene is C#Cc1ccccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethynyl-2-(2-nitrophenyl)benzene?
The InChIKey is MTTWULYSEFCWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c1-2-11-7-3-4-8-12(11)13-9-5-6-10-14(13)15(16)17/h1,3-10H.
What are the key properties of 1-ethynyl-2-(2-nitrophenyl)benzene?
1-ethynyl-2-(2-nitrophenyl)benzene has a molecular weight of 223.23 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(2-nitrophenyl)benzene is sourced from PubChem (CID 163365912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).