4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol

C11H17NO3 — CID 129171160

IUPAC4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol
SMILESCCCCC1=CC=C(O)C([N+](=O)[O-])C1C
InChIInChI=1S/C11H17NO3/c1-3-4-5-9-6-7-10(13)11(8(9)2)12(14)15/h6-8,11,13H,3-5H2,1-2H3
InChIKeyLLAPSFUYYUPSLQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.84
Rot. Bonds4

About 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol

4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol (PubChem CID 129171160) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol
PubChem CID129171160
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol
SMILESCCCCC1=CC=C(O)C([N+](=O)[O-])C1C
InChIInChI=1S/C11H17NO3/c1-3-4-5-9-6-7-10(13)11(8(9)2)12(14)15/h6-8,11,13H,3-5H2,1-2H3
InChIKeyLLAPSFUYYUPSLQ-UHFFFAOYSA-N
XLogP2.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.84
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-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol (CID 129171160) is 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol is CCCCC1=CC=C(O)C([N+](=O)[O-])C1C.
What is the InChIKey of 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol?
The InChIKey is LLAPSFUYYUPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-5-9-6-7-10(13)11(8(9)2)12(14)15/h6-8,11,13H,3-5H2,1-2H3.
What are the key properties of 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol?
4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol has a molecular weight of 211.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methyl-6-nitrocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 129171160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).