1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene

C17H13NO2 — CID 10264737

IUPAC1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
SMILESO=[N+]([O-])c1ccc(C2(c3ccccc3)C=CC=C2)cc1
InChIInChI=1S/C17H13NO2/c19-18(20)16-10-8-15(9-11-16)17(12-4-5-13-17)14-6-2-1-3-7-14/h1-13H
InChIKeyOYIINSTWYRQKGS-UHFFFAOYSA-N
MW263.30 g/mol
LogP4.01
Rot. Bonds3

About 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene

1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene (PubChem CID 10264737) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
PubChem CID10264737
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
SMILESO=[N+]([O-])c1ccc(C2(c3ccccc3)C=CC=C2)cc1
InChIInChI=1S/C17H13NO2/c19-18(20)16-10-8-15(9-11-16)17(12-4-5-13-17)14-6-2-1-3-7-14/h1-13H
InChIKeyOYIINSTWYRQKGS-UHFFFAOYSA-N
XLogP4.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 54.01
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 157478328
CID 157478328
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azane;nitrobenzene
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arsane;nitrobenzene
CID 174282180
calcium nitrobenzene
CID 67916702
iron;methane;nitrobenzene
CID 175081715
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
benzenethiol;1,4-dinitrobenzene
CID 174543198
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
carbon dioxide;nitrobenzene
CID 163592574

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene?
The IUPAC name of 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene (CID 10264737) is 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene.
What is the SMILES notation for 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene?
The canonical SMILES for 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene is O=[N+]([O-])c1ccc(C2(c3ccccc3)C=CC=C2)cc1.
What is the InChIKey of 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene?
The InChIKey is OYIINSTWYRQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c19-18(20)16-10-8-15(9-11-16)17(12-4-5-13-17)14-6-2-1-3-7-14/h1-13H.
What are the key properties of 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene?
1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene has a molecular weight of 263.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene is sourced from PubChem (CID 10264737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).