1,1-dinitroethylbenzene

C8H8N2O4 — CID 21128517

IUPAC1,1-dinitroethylbenzene
SMILESCC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-8(9(11)12,10(13)14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyAWPLFIGGZRRVSO-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.41
Rot. Bonds3

About 1,1-dinitroethylbenzene

1,1-dinitroethylbenzene (PubChem CID 21128517) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1,1-dinitroethylbenzene.

Molecular Properties

Compound Name1,1-dinitroethylbenzene
PubChem CID21128517
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1,1-dinitroethylbenzene
SMILESCC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-8(9(11)12,10(13)14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyAWPLFIGGZRRVSO-UHFFFAOYSA-N
XLogP1.41
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-Nitro-2-phenylethane
CID 80208
Alpha-Nitrostilbene
CID 2818500
(1-Nitroethenyl)benzene
CID 79604
(Nitromethyl)benzene
CID 69321
(Dinitromethyl)benzene
CID 136409
2-Nitro-1-phenylpropane
CID 86546
Benzene, dinitroethyl-
CID 213516
2,2,2-Trinitro-1-phenylethane
CID 142301
Benzene, 1-methyl-4-(nitromethyl)-
CID 12141203
Benzene, 1,4-bis(dinitromethyl)-
CID 212363
1-(1,1-Dinitroethyl)-4-methylbenzene
CID 145951653
1-(1,1-Dinitroethyl)-4-(trifluoromethyl)benzene
CID 145955636

Frequently Asked Questions

What is the IUPAC name of 1,1-dinitroethylbenzene?
The IUPAC name of 1,1-dinitroethylbenzene (CID 21128517) is 1,1-dinitroethylbenzene.
What is the SMILES notation for 1,1-dinitroethylbenzene?
The canonical SMILES for 1,1-dinitroethylbenzene is CC(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,1-dinitroethylbenzene?
The InChIKey is AWPLFIGGZRRVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-8(9(11)12,10(13)14)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 1,1-dinitroethylbenzene?
1,1-dinitroethylbenzene has a molecular weight of 196.16 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dinitroethylbenzene is sourced from PubChem (CID 21128517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).