3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol

C10H15NO3 — CID 154508228

IUPAC3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)([N+](=O)[O-])C(C(C)C)C=C1
InChIInChI=1S/C10H15NO3/c1-7(2)9-5-4-8(3)6-10(9,12)11(13)14/h4-7,9,12H,1-3H3
InChIKeyAAFXADNWEDSICF-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.74
Rot. Bonds2

About 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol

3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol (PubChem CID 154508228) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol
PubChem CID154508228
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(O)([N+](=O)[O-])C(C(C)C)C=C1
InChIInChI=1S/C10H15NO3/c1-7(2)9-5-4-8(3)6-10(9,12)11(13)14/h4-7,9,12H,1-3H3
InChIKeyAAFXADNWEDSICF-UHFFFAOYSA-N
XLogP1.74
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol (CID 154508228) is 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol is CC1=CC(O)([N+](=O)[O-])C(C(C)C)C=C1.
What is the InChIKey of 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol?
The InChIKey is AAFXADNWEDSICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(2)9-5-4-8(3)6-10(9,12)11(13)14/h4-7,9,12H,1-3H3.
What are the key properties of 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol?
3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol has a molecular weight of 197.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-nitro-6-propan-2-ylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 154508228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).