1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene

C12H11NO2 — CID 102488625

IUPAC1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
SMILESCC(C)=CC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO2/c1-10(2)4-3-5-11-6-8-12(9-7-11)13(14)15/h4,6-9H,1-2H3
InChIKeyNPBWXBNTTWLIPW-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.91
Rot. Bonds1

About 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene

1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene (PubChem CID 102488625) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
PubChem CID102488625
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene
SMILESCC(C)=CC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO2/c1-10(2)4-3-5-11-6-8-12(9-7-11)13(14)15/h4,6-9H,1-2H3
InChIKeyNPBWXBNTTWLIPW-UHFFFAOYSA-N
XLogP2.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
trimethyl-[(E)-6-(4-nitrophenyl)hex-1-en-3,5-diynyl]silane
CID 11196481
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene?
The IUPAC name of 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene (CID 102488625) is 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene.
What is the SMILES notation for 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene?
The canonical SMILES for 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene is CC(C)=CC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene?
The InChIKey is NPBWXBNTTWLIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-10(2)4-3-5-11-6-8-12(9-7-11)13(14)15/h4,6-9H,1-2H3.
What are the key properties of 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene?
1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene has a molecular weight of 201.22 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpent-3-en-1-ynyl)-4-nitrobenzene is sourced from PubChem (CID 102488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).