1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene

C10H10N2O4 — CID 54409643

IUPAC1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
SMILESCc1cc(/C=C/[N+](=O)[O-])c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H10N2O4/c1-7-5-9(3-4-11(13)14)10(12(15)16)6-8(7)2/h3-6H,1-2H3/b4-3+
InChIKeyZBEQULXTDXFFMQ-ONEGZZNKSA-N
MW222.20 g/mol
LogP2.46
Rot. Bonds3

About 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene

1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene (PubChem CID 54409643) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
PubChem CID54409643
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
SMILESCc1cc(/C=C/[N+](=O)[O-])c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H10N2O4/c1-7-5-9(3-4-11(13)14)10(12(15)16)6-8(7)2/h3-6H,1-2H3/b4-3+
InChIKeyZBEQULXTDXFFMQ-ONEGZZNKSA-N
XLogP2.46
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 ≤ 52.46
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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Related Compounds

1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
CID 126653279
1,2-dimethyl-4-[(E)-3-(4-methylphenyl)sulfonylprop-1-enyl]-5-nitrobenzene
CID 164978906
5-methyl-6-(2-nitroethenyl)-2,3-dihydro-1H-indene
CID 131880139
2,5-dimethyl-3-(2-nitroethenyl)thiophene
CID 76913006
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
1,2-bis(2-nitroethenyl)benzene
CID 154283712
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
1,5-dimethoxy-3-nitro-2-[(E)-2-nitroethenyl]benzene
CID 1421523
4-bromo-3-methyl-5-(2-nitroethenyl)pyridine
CID 131865933
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
CID 23502673

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene (CID 54409643) is 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene is Cc1cc(/C=C/[N+](=O)[O-])c([N+](=O)[O-])cc1C.
What is the InChIKey of 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene?
The InChIKey is ZBEQULXTDXFFMQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-7-5-9(3-4-11(13)14)10(12(15)16)6-8(7)2/h3-6H,1-2H3/b4-3+.
What are the key properties of 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene?
1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene has a molecular weight of 222.20 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 54409643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).