1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene

C11H9NO2 — CID 627934

IUPAC1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C2C=CC=C2)cc1
InChIInChI=1S/C11H9NO2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h1-9H
InChIKeyZPWJMFZMGODVCW-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.80
Rot. Bonds2

About 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene

1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene (PubChem CID 627934) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
PubChem CID627934
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C2C=CC=C2)cc1
InChIInChI=1S/C11H9NO2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h1-9H
InChIKeyZPWJMFZMGODVCW-UHFFFAOYSA-N
XLogP2.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.80
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

CID 59711141
CID 59711141
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(4-nitrophenyl)thallium
CID 88798953
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene (CID 627934) is 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene is O=[N+]([O-])c1ccc(C2C=CC=C2)cc1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene?
The InChIKey is ZPWJMFZMGODVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h1-9H.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene?
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene has a molecular weight of 187.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene is sourced from PubChem (CID 627934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).