2-nitroethenylbenzene

C8H7NO2 — CID 7626

IUPAC2-nitroethenylbenzene
SMILESO=[N+]([O-])C=Cc1ccccc1
InChIInChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
InChIKeyPIAOLBVUVDXHHL-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.93
Rot. Bonds2

About 2-nitroethenylbenzene

2-nitroethenylbenzene (PubChem CID 7626) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-nitroethenylbenzene.

Molecular Properties

Compound Name2-nitroethenylbenzene
PubChem CID7626
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-nitroethenylbenzene
SMILESO=[N+]([O-])C=Cc1ccccc1
InChIInChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H
InChIKeyPIAOLBVUVDXHHL-UHFFFAOYSA-N
XLogP1.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.93
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'}

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Related Compounds

[(E)-2-nitroethenyl]benzene
CID 5284459
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene
CID 102228268
2-nitroethenylbenzene;2-phenylethenyl acetate
CID 157123844
1-(2-nitroethenyl)-3-phenoxybenzene
CID 2732974
1,2-bis(2-nitroethenyl)benzene
CID 154283712
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
3-(2-nitroethenyl)benzaldehyde
CID 173163142
4-[(E)-2-nitroethenyl]benzoic acid
CID 7016907
methoxy-oxo-(2-phenylethenyl)azanium
CID 123624493
1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421

Frequently Asked Questions

What is the IUPAC name of 2-nitroethenylbenzene?
The IUPAC name of 2-nitroethenylbenzene (CID 7626) is 2-nitroethenylbenzene.
What is the SMILES notation for 2-nitroethenylbenzene?
The canonical SMILES for 2-nitroethenylbenzene is O=[N+]([O-])C=Cc1ccccc1.
What is the InChIKey of 2-nitroethenylbenzene?
The InChIKey is PIAOLBVUVDXHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H.
What are the key properties of 2-nitroethenylbenzene?
2-nitroethenylbenzene has a molecular weight of 149.15 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethenylbenzene is sourced from PubChem (CID 7626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).