1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol

C11H18N2O3 — CID 142109101

IUPAC1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol
SMILESCC/C(=C\C=C(/CC)[N+](=O)[O-])N1CC(O)C1
InChIInChI=1S/C11H18N2O3/c1-3-9(12-7-11(14)8-12)5-6-10(4-2)13(15)16/h5-6,11,14H,3-4,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyDCBHCXRJNKBXSS-NXZHAISVSA-N
MW226.28 g/mol
LogP1.53
Rot. Bonds5

About 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol

1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol (PubChem CID 142109101) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol
PubChem CID142109101
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol
SMILESCC/C(=C\C=C(/CC)[N+](=O)[O-])N1CC(O)C1
InChIInChI=1S/C11H18N2O3/c1-3-9(12-7-11(14)8-12)5-6-10(4-2)13(15)16/h5-6,11,14H,3-4,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyDCBHCXRJNKBXSS-NXZHAISVSA-N
XLogP1.53
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol?
The IUPAC name of 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol (CID 142109101) is 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol.
What is the SMILES notation for 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol?
The canonical SMILES for 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol is CC/C(=C\C=C(/CC)[N+](=O)[O-])N1CC(O)C1.
What is the InChIKey of 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol?
The InChIKey is DCBHCXRJNKBXSS-NXZHAISVSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-9(12-7-11(14)8-12)5-6-10(4-2)13(15)16/h5-6,11,14H,3-4,7-8H2,1-2H3/b9-5+,10-6+.
What are the key properties of 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol?
1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol has a molecular weight of 226.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-nitroocta-3,5-dien-3-yl]azetidin-3-ol is sourced from PubChem (CID 142109101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).