4-(2,2-dinitroethenyl)-1,2-dimethylbenzene

C10H10N2O4 — CID 21436577

IUPAC4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
SMILESCc1ccc(C=C([N+](=O)[O-])[N+](=O)[O-])cc1C
InChIInChI=1S/C10H10N2O4/c1-7-3-4-9(5-8(7)2)6-10(11(13)14)12(15)16/h3-6H,1-2H3
InChIKeyWTOQNAYOGJCDQD-UHFFFAOYSA-N
MW222.20 g/mol
LogP2.16
Rot. Bonds3

About 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene

4-(2,2-dinitroethenyl)-1,2-dimethylbenzene (PubChem CID 21436577) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
PubChem CID21436577
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
SMILESCc1ccc(C=C([N+](=O)[O-])[N+](=O)[O-])cc1C
InChIInChI=1S/C10H10N2O4/c1-7-3-4-9(5-8(7)2)6-10(11(13)14)12(15)16/h3-6H,1-2H3
InChIKeyWTOQNAYOGJCDQD-UHFFFAOYSA-N
XLogP2.16
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene (CID 21436577) is 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene is Cc1ccc(C=C([N+](=O)[O-])[N+](=O)[O-])cc1C.
What is the InChIKey of 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene?
The InChIKey is WTOQNAYOGJCDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7-3-4-9(5-8(7)2)6-10(11(13)14)12(15)16/h3-6H,1-2H3.
What are the key properties of 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene?
4-(2,2-dinitroethenyl)-1,2-dimethylbenzene has a molecular weight of 222.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dinitroethenyl)-1,2-dimethylbenzene is sourced from PubChem (CID 21436577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).