1-nitro-2-(2-nitroethenyl)benzene

C8H5N2O4- — CID 59408863

IUPAC1-nitro-2-(2-nitroethenyl)benzene
SMILESO=[N+]([O-])/[C-]=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H5N2O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-5H/q-1
InChIKeyICXXUEGNGPWJNW-UHFFFAOYSA-N
MW193.14 g/mol
LogP1.65
Rot. Bonds3

About 1-nitro-2-(2-nitroethenyl)benzene

1-nitro-2-(2-nitroethenyl)benzene (PubChem CID 59408863) has the molecular formula C8H5N2O4- and a molecular weight of 193.14 g/mol. Its IUPAC name is 1-nitro-2-(2-nitroethenyl)benzene.

Molecular Properties

Compound Name1-nitro-2-(2-nitroethenyl)benzene
PubChem CID59408863
Molecular FormulaC8H5N2O4-
Molecular Weight193.14 g/mol
Exact Mass193.03
IUPAC Name1-nitro-2-(2-nitroethenyl)benzene
SMILESO=[N+]([O-])/[C-]=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H5N2O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-5H/q-1
InChIKeyICXXUEGNGPWJNW-UHFFFAOYSA-N
XLogP1.65
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 2-nitrobenzaldehyde
CID 23669302
ethane;2-nitrobenzaldehyde
CID 91029364
N-methyl-1-(2-nitrophenyl)methanimine oxide
CID 6193987
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
(2-nitrophenyl)methanimine
CID 19760322
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene
CID 101491955
N-tert-butyl-1-(2-nitrophenyl)methanimine oxide
CID 15748949
ethanol;2-nitrobenzaldehyde
CID 175129011

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2-nitroethenyl)benzene?
The IUPAC name of 1-nitro-2-(2-nitroethenyl)benzene (CID 59408863) is 1-nitro-2-(2-nitroethenyl)benzene.
What is the SMILES notation for 1-nitro-2-(2-nitroethenyl)benzene?
The canonical SMILES for 1-nitro-2-(2-nitroethenyl)benzene is O=[N+]([O-])/[C-]=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(2-nitroethenyl)benzene?
The InChIKey is ICXXUEGNGPWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N2O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-5H/q-1.
What are the key properties of 1-nitro-2-(2-nitroethenyl)benzene?
1-nitro-2-(2-nitroethenyl)benzene has a molecular weight of 193.14 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-nitroethenyl)benzene is sourced from PubChem (CID 59408863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).