1-methyl-5-nitrocyclohepta-1,3,5-triene

C8H9NO2 — CID 142233466

IUPAC1-methyl-5-nitrocyclohepta-1,3,5-triene
SMILESCC1=CC=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C8H9NO2/c1-7-3-2-4-8(6-5-7)9(10)11/h2-4,6H,5H2,1H3
InChIKeyLYYDMMNFVNQAOS-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.05
Rot. Bonds1

About 1-methyl-5-nitrocyclohepta-1,3,5-triene

1-methyl-5-nitrocyclohepta-1,3,5-triene (PubChem CID 142233466) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-methyl-5-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-methyl-5-nitrocyclohepta-1,3,5-triene
PubChem CID142233466
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-methyl-5-nitrocyclohepta-1,3,5-triene
SMILESCC1=CC=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C8H9NO2/c1-7-3-2-4-8(6-5-7)9(10)11/h2-4,6H,5H2,1H3
InChIKeyLYYDMMNFVNQAOS-UHFFFAOYSA-N
XLogP2.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 1-methyl-5-nitrocyclohepta-1,3,5-triene (CID 142233466) is 1-methyl-5-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-methyl-5-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 1-methyl-5-nitrocyclohepta-1,3,5-triene is CC1=CC=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 1-methyl-5-nitrocyclohepta-1,3,5-triene?
The InChIKey is LYYDMMNFVNQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-7-3-2-4-8(6-5-7)9(10)11/h2-4,6H,5H2,1H3.
What are the key properties of 1-methyl-5-nitrocyclohepta-1,3,5-triene?
1-methyl-5-nitrocyclohepta-1,3,5-triene has a molecular weight of 151.16 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 142233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).