5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol

C13H12BrNO4 — CID 67678796

IUPAC5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC(O)(CO)CC(Br)=C1c1ccccc1
InChIInChI=1S/C13H12BrNO4/c14-10-6-13(17,8-16)7-11(15(18)19)12(10)9-4-2-1-3-5-9/h1-5,7,16-17H,6,8H2
InChIKeyMZQFRSHGARTXTA-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.08
Rot. Bonds3

About 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol

5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol (PubChem CID 67678796) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol
PubChem CID67678796
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC(O)(CO)CC(Br)=C1c1ccccc1
InChIInChI=1S/C13H12BrNO4/c14-10-6-13(17,8-16)7-11(15(18)19)12(10)9-4-2-1-3-5-9/h1-5,7,16-17H,6,8H2
InChIKeyMZQFRSHGARTXTA-UHFFFAOYSA-N
XLogP2.08
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol (CID 67678796) is 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1=CC(O)(CO)CC(Br)=C1c1ccccc1.
What is the InChIKey of 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol?
The InChIKey is MZQFRSHGARTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-10-6-13(17,8-16)7-11(15(18)19)12(10)9-4-2-1-3-5-9/h1-5,7,16-17H,6,8H2.
What are the key properties of 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol?
5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol has a molecular weight of 326.15 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(hydroxymethyl)-3-nitro-4-phenylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).