4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol

C7H8BrNO3 — CID 174504143

IUPAC4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1(O)C=CC(Br)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H8BrNO3/c1-7(10)3-2-5(8)4-6(7)9(11)12/h2-4,6,10H,1H3
InChIKeyKTORKZBUFUDHDN-UHFFFAOYSA-N
MW234.05 g/mol
LogP1.23
Rot. Bonds1

About 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol

4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 174504143) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID174504143
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Name4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1(O)C=CC(Br)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H8BrNO3/c1-7(10)3-2-5(8)4-6(7)9(11)12/h2-4,6,10H,1H3
InChIKeyKTORKZBUFUDHDN-UHFFFAOYSA-N
XLogP1.23
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 51.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol (CID 174504143) is 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol is CC1(O)C=CC(Br)=CC1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is KTORKZBUFUDHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c1-7(10)3-2-5(8)4-6(7)9(11)12/h2-4,6,10H,1H3.
What are the key properties of 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 234.05 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174504143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).