1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol

C7H8BrNO4 — CID 170316778

IUPAC1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1C([N+](=O)[O-])=CC=CC1(O)Br
InChIInChI=1S/C7H8BrNO4/c1-13-6-5(9(11)12)3-2-4-7(6,8)10/h2-4,6,10H,1H3
InChIKeyWWRNLPIFCORJKW-UHFFFAOYSA-N
MW250.05 g/mol
LogP0.82
Rot. Bonds2

About 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol

1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 170316778) has the molecular formula C7H8BrNO4 and a molecular weight of 250.05 g/mol. Its IUPAC name is 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol
PubChem CID170316778
Molecular FormulaC7H8BrNO4
Molecular Weight250.05 g/mol
Exact Mass248.96
IUPAC Name1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1C([N+](=O)[O-])=CC=CC1(O)Br
InChIInChI=1S/C7H8BrNO4/c1-13-6-5(9(11)12)3-2-4-7(6,8)10/h2-4,6,10H,1H3
InChIKeyWWRNLPIFCORJKW-UHFFFAOYSA-N
XLogP0.82
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-Dinitroguaiacol
CID 146037703
5-Bromo-5,6-dimethoxy-1-nitrocyclohexa-1,3-diene
CID 21521344
6-Methoxy-1,3-dinitrocyclohexa-2,4-dien-1-ol
CID 88345899

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol (CID 170316778) is 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol is COC1C([N+](=O)[O-])=CC=CC1(O)Br.
What is the InChIKey of 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is WWRNLPIFCORJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO4/c1-13-6-5(9(11)12)3-2-4-7(6,8)10/h2-4,6,10H,1H3.
What are the key properties of 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol?
1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 250.05 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-methoxy-5-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 170316778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).