3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol

C9H11NO3 — CID 67976441

IUPAC3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol
SMILESC=C(C)C1=CCC([N+](=O)[O-])C=C1O
InChIInChI=1S/C9H11NO3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h4-5,7,11H,1,3H2,2H3
InChIKeyCDXNUGTVRZONIT-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.98
Rot. Bonds2

About 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol

3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol (PubChem CID 67976441) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol
PubChem CID67976441
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol
SMILESC=C(C)C1=CCC([N+](=O)[O-])C=C1O
InChIInChI=1S/C9H11NO3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h4-5,7,11H,1,3H2,2H3
InChIKeyCDXNUGTVRZONIT-UHFFFAOYSA-N
XLogP1.98
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.98
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 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol (CID 67976441) is 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol is C=C(C)C1=CCC([N+](=O)[O-])C=C1O.
What is the InChIKey of 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol?
The InChIKey is CDXNUGTVRZONIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h4-5,7,11H,1,3H2,2H3.
What are the key properties of 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol?
3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol has a molecular weight of 181.19 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 67976441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).