ethynylbenzene;molecular nitrogen

C8H6N2 — CID 174932310

IUPACethynylbenzene;molecular nitrogen
SMILESC#Cc1ccccc1.N#N
InChIInChI=1S/C8H6.N2/c1-2-8-6-4-3-5-7-8;1-2/h1,3-7H;
InChIKeyVOOVAMXOWXCJKE-UHFFFAOYSA-N
MW130.15 g/mol
LogP1.70
Rot. Bonds

About ethynylbenzene;molecular nitrogen

ethynylbenzene;molecular nitrogen (PubChem CID 174932310) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is ethynylbenzene;molecular nitrogen.

Molecular Properties

Compound Nameethynylbenzene;molecular nitrogen
PubChem CID174932310
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Nameethynylbenzene;molecular nitrogen
SMILESC#Cc1ccccc1.N#N
InChIInChI=1S/C8H6.N2/c1-2-8-6-4-3-5-7-8;1-2/h1,3-7H;
InChIKeyVOOVAMXOWXCJKE-UHFFFAOYSA-N
XLogP1.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1,2-13C2)ethynylbenzene
CID 71309164
ethynylbenzene fluoride
CID 139243604
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene;stibane
CID 175292724
ethynylbenzene;platinum;bis(triphenylphosphanium)
CID 171040973
acetaldehyde;ethynylbenzene
CID 159057248
ethynylbenzene;nitromethane
CID 161408391
ethynylbenzene;propanal
CID 157087629
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
(4-ethynylphenyl)-phenyldiazene
CID 54055735
CID 143970071
CID 143970071
1-bromo-4-methoxybenzene;ethynylbenzene
CID 158646754

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;molecular nitrogen?
The IUPAC name of ethynylbenzene;molecular nitrogen (CID 174932310) is ethynylbenzene;molecular nitrogen.
What is the SMILES notation for ethynylbenzene;molecular nitrogen?
The canonical SMILES for ethynylbenzene;molecular nitrogen is C#Cc1ccccc1.N#N.
What is the InChIKey of ethynylbenzene;molecular nitrogen?
The InChIKey is VOOVAMXOWXCJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.N2/c1-2-8-6-4-3-5-7-8;1-2/h1,3-7H;.
What are the key properties of ethynylbenzene;molecular nitrogen?
ethynylbenzene;molecular nitrogen has a molecular weight of 130.15 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;molecular nitrogen is sourced from PubChem (CID 174932310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).