1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane

C16H20N2O2 — CID 145056470

IUPAC1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane
SMILESC=C/C=C(\C=C)CN1CCc2ccccc21.C[N+](=O)[O-]
InChIInChI=1S/C15H17N.CH3NO2/c1-3-7-13(4-2)12-16-11-10-14-8-5-6-9-15(14)16;1-2(3)4/h3-9H,1-2,10-12H2;1H3/b13-7+;
InChIKeyUQRSUCHRCAVCRC-FTPOTTDRSA-N
MW272.35 g/mol
LogP3.24
Rot. Bonds4

About 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane

1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane (PubChem CID 145056470) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane.

Molecular Properties

Compound Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane
PubChem CID145056470
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane
SMILESC=C/C=C(\C=C)CN1CCc2ccccc21.C[N+](=O)[O-]
InChIInChI=1S/C15H17N.CH3NO2/c1-3-7-13(4-2)12-16-11-10-14-8-5-6-9-15(14)16;1-2(3)4/h3-9H,1-2,10-12H2;1H3/b13-7+;
InChIKeyUQRSUCHRCAVCRC-FTPOTTDRSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole
CID 145056471
1-(2-methylprop-2-enyl)-2,3-dihydroindole
CID 15723561
2-(2,3-dihydroindol-1-yl)acetate
CID 6935608
2-(2,3-dihydroindol-1-yl)-N'-hydroxyethanimidamide
CID 24703377
1-cyclopropyl-2-(2,3-dihydroindol-1-yl)ethanone
CID 63912554
2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]propanoic acid
CID 82041853
1-[(2E)-2-ethenylpenta-2,4-dienyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
CID 142133205
6-[(2E)-2-ethenylpenta-2,4-dienyl]-7,8-dihydro-5H-1,6-naphthyridine
CID 177022160
N-[3-(2,3-dihydroindol-1-yl)propyl]prop-2-enamide
CID 61251337
2,3-dihydroindol-1-ylmethylphosphonic acid
CID 53215241
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-N-ethenyl-3-fluorobut-2-en-2-amine
CID 143672460
2-(2,3-dihydroindol-1-yl)-N-phenylacetamide
CID 22199878

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane?
The IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane (CID 145056470) is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane.
What is the SMILES notation for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane?
The canonical SMILES for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane is C=C/C=C(\C=C)CN1CCc2ccccc21.C[N+](=O)[O-].
What is the InChIKey of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane?
The InChIKey is UQRSUCHRCAVCRC-FTPOTTDRSA-N. The full InChI is InChI=1S/C15H17N.CH3NO2/c1-3-7-13(4-2)12-16-11-10-14-8-5-6-9-15(14)16;1-2(3)4/h3-9H,1-2,10-12H2;1H3/b13-7+;.
What are the key properties of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane?
1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane has a molecular weight of 272.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane is sourced from PubChem (CID 145056470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).