1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene

C14H13NO2 — CID 100932380

IUPAC1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene
SMILESCC1=CC=CC1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO2/c1-11-3-2-4-13(11)8-5-12-6-9-14(10-7-12)15(16)17/h2-10,13H,1H3/b8-5+
InChIKeyXNZILKINQRLJHV-VMPITWQZSA-N
MW227.26 g/mol
LogP3.74
Rot. Bonds3

About 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene

1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene (PubChem CID 100932380) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene
PubChem CID100932380
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene
SMILESCC1=CC=CC1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO2/c1-11-3-2-4-13(11)8-5-12-6-9-14(10-7-12)15(16)17/h2-10,13H,1H3/b8-5+
InChIKeyXNZILKINQRLJHV-VMPITWQZSA-N
XLogP3.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.74
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'}

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Related Compounds

1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
2-[(E)-2-(4-nitrophenyl)ethenyl]cyclopenta-2,4-dien-1-ol
CID 100932382
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
dimethyl-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 23271274
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene?
The IUPAC name of 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene (CID 100932380) is 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene?
The canonical SMILES for 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene is CC1=CC=CC1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene?
The InChIKey is XNZILKINQRLJHV-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO2/c1-11-3-2-4-13(11)8-5-12-6-9-14(10-7-12)15(16)17/h2-10,13H,1H3/b8-5+.
What are the key properties of 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene?
1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene has a molecular weight of 227.26 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene is sourced from PubChem (CID 100932380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).