2,4-dinitro-1-pent-4-en-2-ylbenzene

C11H12N2O4 — CID 101449695

IUPAC2,4-dinitro-1-pent-4-en-2-ylbenzene
SMILESC=CCC(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-3-4-8(2)10-6-5-9(12(14)15)7-11(10)13(16)17/h3,5-8H,1,4H2,2H3
InChIKeyXLLVLHFJCLQISP-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.18
Rot. Bonds5

About 2,4-dinitro-1-pent-4-en-2-ylbenzene

2,4-dinitro-1-pent-4-en-2-ylbenzene (PubChem CID 101449695) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2,4-dinitro-1-pent-4-en-2-ylbenzene.

Molecular Properties

Compound Name2,4-dinitro-1-pent-4-en-2-ylbenzene
PubChem CID101449695
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2,4-dinitro-1-pent-4-en-2-ylbenzene
SMILESC=CCC(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-3-4-8(2)10-6-5-9(12(14)15)7-11(10)13(16)17/h3,5-8H,1,4H2,2H3
InChIKeyXLLVLHFJCLQISP-UHFFFAOYSA-N
XLogP3.18
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2,4-dinitrophenyl)but-3-en-1-ol
CID 10681381
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
CID 101449692
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
4-ethyl-2-nitro-6-pent-4-en-2-ylphenol
CID 11107312
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
CID 87543788
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-1-pent-4-en-2-ylbenzene?
The IUPAC name of 2,4-dinitro-1-pent-4-en-2-ylbenzene (CID 101449695) is 2,4-dinitro-1-pent-4-en-2-ylbenzene.
What is the SMILES notation for 2,4-dinitro-1-pent-4-en-2-ylbenzene?
The canonical SMILES for 2,4-dinitro-1-pent-4-en-2-ylbenzene is C=CCC(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-1-pent-4-en-2-ylbenzene?
The InChIKey is XLLVLHFJCLQISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-3-4-8(2)10-6-5-9(12(14)15)7-11(10)13(16)17/h3,5-8H,1,4H2,2H3.
What are the key properties of 2,4-dinitro-1-pent-4-en-2-ylbenzene?
2,4-dinitro-1-pent-4-en-2-ylbenzene has a molecular weight of 236.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-1-pent-4-en-2-ylbenzene is sourced from PubChem (CID 101449695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).