(4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol

C8H11NO4 — CID 67323487

IUPAC(4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol
SMILESCOC1([N+](=O)[O-])C=CC(CO)=CC1
InChIInChI=1S/C8H11NO4/c1-13-8(9(11)12)4-2-7(6-10)3-5-8/h2-4,10H,5-6H2,1H3
InChIKeyRDMFGOGXXXUKNG-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.48
Rot. Bonds3

About (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol

(4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol (PubChem CID 67323487) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol.

Molecular Properties

Compound Name(4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol
PubChem CID67323487
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol
SMILESCOC1([N+](=O)[O-])C=CC(CO)=CC1
InChIInChI=1S/C8H11NO4/c1-13-8(9(11)12)4-2-7(6-10)3-5-8/h2-4,10H,5-6H2,1H3
InChIKeyRDMFGOGXXXUKNG-UHFFFAOYSA-N
XLogP0.48
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol?
The IUPAC name of (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol (CID 67323487) is (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol.
What is the SMILES notation for (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol?
The canonical SMILES for (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol is COC1([N+](=O)[O-])C=CC(CO)=CC1.
What is the InChIKey of (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol?
The InChIKey is RDMFGOGXXXUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(9(11)12)4-2-7(6-10)3-5-8/h2-4,10H,5-6H2,1H3.
What are the key properties of (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol?
(4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol has a molecular weight of 185.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-nitrocyclohexa-1,5-dien-1-yl)methanol is sourced from PubChem (CID 67323487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).