(4-nitrocyclohexa-1,3-dien-1-yl)methanol

C7H9NO3 — CID 171521751

IUPAC(4-nitrocyclohexa-1,3-dien-1-yl)methanol
SMILESO=[N+]([O-])C1=CC=C(CO)CC1
InChIInChI=1S/C7H9NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3,9H,2,4-5H2
InChIKeyOPQOERLJAAIFBA-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.86
Rot. Bonds2

About (4-nitrocyclohexa-1,3-dien-1-yl)methanol

(4-nitrocyclohexa-1,3-dien-1-yl)methanol (PubChem CID 171521751) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (4-nitrocyclohexa-1,3-dien-1-yl)methanol.

Molecular Properties

Compound Name(4-nitrocyclohexa-1,3-dien-1-yl)methanol
PubChem CID171521751
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(4-nitrocyclohexa-1,3-dien-1-yl)methanol
SMILESO=[N+]([O-])C1=CC=C(CO)CC1
InChIInChI=1S/C7H9NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3,9H,2,4-5H2
InChIKeyOPQOERLJAAIFBA-UHFFFAOYSA-N
XLogP0.86
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.86
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-nitrocyclohexa-1,3-dien-1-yl)methanol?
The IUPAC name of (4-nitrocyclohexa-1,3-dien-1-yl)methanol (CID 171521751) is (4-nitrocyclohexa-1,3-dien-1-yl)methanol.
What is the SMILES notation for (4-nitrocyclohexa-1,3-dien-1-yl)methanol?
The canonical SMILES for (4-nitrocyclohexa-1,3-dien-1-yl)methanol is O=[N+]([O-])C1=CC=C(CO)CC1.
What is the InChIKey of (4-nitrocyclohexa-1,3-dien-1-yl)methanol?
The InChIKey is OPQOERLJAAIFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3,9H,2,4-5H2.
What are the key properties of (4-nitrocyclohexa-1,3-dien-1-yl)methanol?
(4-nitrocyclohexa-1,3-dien-1-yl)methanol has a molecular weight of 155.15 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrocyclohexa-1,3-dien-1-yl)methanol is sourced from PubChem (CID 171521751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).