1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene

C20H19NO3 — CID 69267170

IUPAC1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCC2(c3ccccc3)C=CC=CC2)cc1
InChIInChI=1S/C20H19NO3/c22-21(23)18-9-11-19(12-10-18)24-16-15-20(13-5-2-6-14-20)17-7-3-1-4-8-17/h1-13H,14-16H2
InChIKeyPULUAYANJOHHKZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.82
Rot. Bonds6

About 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene

1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene (PubChem CID 69267170) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene
PubChem CID69267170
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCC2(c3ccccc3)C=CC=CC2)cc1
InChIInChI=1S/C20H19NO3/c22-21(23)18-9-11-19(12-10-18)24-16-15-20(13-5-2-6-14-20)17-7-3-1-4-8-17/h1-13H,14-16H2
InChIKeyPULUAYANJOHHKZ-UHFFFAOYSA-N
XLogP4.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.82
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'}

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Related Compounds

1-nitro-4-(1-phenylcyclopenta-2,4-dien-1-yl)benzene
CID 10264737
3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
CID 121418520
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
3-(4-nitrophenoxy)propanoate
CID 6993075
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
(1-ethylcyclohexa-2,4-dien-1-yl)benzene;methanamine
CID 174888236
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-[2-(4-nitrophenoxy)ethyl]piperidin-1-amine
CID 83014373
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
[1-[2-(4-nitrophenoxy)ethylamino]cyclopentyl]methanol
CID 62518469
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene?
The IUPAC name of 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene (CID 69267170) is 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene.
What is the SMILES notation for 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene?
The canonical SMILES for 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene is O=[N+]([O-])c1ccc(OCCC2(c3ccccc3)C=CC=CC2)cc1.
What is the InChIKey of 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene?
The InChIKey is PULUAYANJOHHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-21(23)18-9-11-19(12-10-18)24-16-15-20(13-5-2-6-14-20)17-7-3-1-4-8-17/h1-13H,14-16H2.
What are the key properties of 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene?
1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene has a molecular weight of 321.38 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethoxy]benzene is sourced from PubChem (CID 69267170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).