1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene

C13H13NO — CID 166979676

IUPAC1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene
SMILESCC1C=CC(c2cccc(N=O)c2)=CC1
InChIInChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14-15/h2-5,7-10H,6H2,1H3
InChIKeyNGZBKEZTKUBAOM-UHFFFAOYSA-N
MW199.25 g/mol
LogP4.06
Rot. Bonds2

About 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene

1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene (PubChem CID 166979676) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene
PubChem CID166979676
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene
SMILESCC1C=CC(c2cccc(N=O)c2)=CC1
InChIInChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14-15/h2-5,7-10H,6H2,1H3
InChIKeyNGZBKEZTKUBAOM-UHFFFAOYSA-N
XLogP4.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene?
The IUPAC name of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene (CID 166979676) is 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene.
What is the SMILES notation for 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene?
The canonical SMILES for 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene is CC1C=CC(c2cccc(N=O)c2)=CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene?
The InChIKey is NGZBKEZTKUBAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14-15/h2-5,7-10H,6H2,1H3.
What are the key properties of 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene?
1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene has a molecular weight of 199.25 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene is sourced from PubChem (CID 166979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).