ethynylbenzene;nitromethane

C9H9NO2 — CID 161408391

IUPACethynylbenzene;nitromethane
SMILESC#Cc1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C8H6.CH3NO2/c1-2-8-6-4-3-5-7-8;1-2(3)4/h1,3-7H;1H3
InChIKeyVVDOCOBJIHDSPR-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.56
Rot. Bonds

About ethynylbenzene;nitromethane

ethynylbenzene;nitromethane (PubChem CID 161408391) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is ethynylbenzene;nitromethane.

Molecular Properties

Compound Nameethynylbenzene;nitromethane
PubChem CID161408391
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Nameethynylbenzene;nitromethane
SMILESC#Cc1ccccc1.C[N+](=O)[O-]
InChIInChI=1S/C8H6.CH3NO2/c1-2-8-6-4-3-5-7-8;1-2(3)4/h1,3-7H;1H3
InChIKeyVVDOCOBJIHDSPR-UHFFFAOYSA-N
XLogP1.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.56
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'}

Analyze ethynylbenzene;nitromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2-13C2)ethynylbenzene
CID 71309164
ethynylbenzene fluoride
CID 139243604
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene;stibane
CID 175292724
acetaldehyde;ethynylbenzene
CID 159057248
ethynylbenzene;molecular nitrogen
CID 174932310
ethynylbenzene;propanal
CID 157087629
1,2-dichlorobenzene;nitromethane
CID 174874189
ethynylbenzene;platinum;bis(triphenylphosphanium)
CID 171040973
ethynylbenzene;4-methylbenzoic acid
CID 174779581
benzonitrile;2,2-dinitroacetonitrile
CID 174896159
nitromethane;1-phenylethanone
CID 91277497

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;nitromethane?
The IUPAC name of ethynylbenzene;nitromethane (CID 161408391) is ethynylbenzene;nitromethane.
What is the SMILES notation for ethynylbenzene;nitromethane?
The canonical SMILES for ethynylbenzene;nitromethane is C#Cc1ccccc1.C[N+](=O)[O-].
What is the InChIKey of ethynylbenzene;nitromethane?
The InChIKey is VVDOCOBJIHDSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.CH3NO2/c1-2-8-6-4-3-5-7-8;1-2(3)4/h1,3-7H;1H3.
What are the key properties of ethynylbenzene;nitromethane?
ethynylbenzene;nitromethane has a molecular weight of 163.18 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;nitromethane is sourced from PubChem (CID 161408391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).