1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene

C13H16N2O4 — CID 101449692

IUPAC1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
SMILESC/C=C/C(C)C(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-4-5-9(2)10(3)12-7-6-11(14(16)17)8-13(12)15(18)19/h4-10H,1-3H3/b5-4+
InChIKeyMUSQADOAJOAXPW-SNAWJCMRSA-N
MW264.28 g/mol
LogP3.82
Rot. Bonds5

About 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene

1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene (PubChem CID 101449692) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
PubChem CID101449692
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
SMILESC/C=C/C(C)C(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-4-5-9(2)10(3)12-7-6-11(14(16)17)8-13(12)15(18)19/h4-10H,1-3H3/b5-4+
InChIKeyMUSQADOAJOAXPW-SNAWJCMRSA-N
XLogP3.82
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.82
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

(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
1-(2,4-dinitrophenyl)but-3-en-1-ol
CID 10681381
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene?
The IUPAC name of 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene (CID 101449692) is 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene is C/C=C/C(C)C(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene?
The InChIKey is MUSQADOAJOAXPW-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-5-9(2)10(3)12-7-6-11(14(16)17)8-13(12)15(18)19/h4-10H,1-3H3/b5-4+.
What are the key properties of 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene?
1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene has a molecular weight of 264.28 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene is sourced from PubChem (CID 101449692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).