(4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine

C11H12N2O2 — CID 143174490

IUPAC(4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine
SMILESO=[N+]([O-])C1=C/C=C\C=C2\CCNC\C2=C\1
InChIInChI=1S/C11H12N2O2/c14-13(15)11-4-2-1-3-9-5-6-12-8-10(9)7-11/h1-4,7,12H,5-6,8H2/b2-1-,3-1-,4-2-,9-3-,10-7-,11-4+,11-7+
InChIKeyVVXVMZRWHZTXLX-GDGDTHROSA-N
MW204.23 g/mol
LogP1.56
Rot. Bonds1

About (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine

(4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine (PubChem CID 143174490) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine.

Molecular Properties

Compound Name(4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine
PubChem CID143174490
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine
SMILESO=[N+]([O-])C1=C/C=C\C=C2\CCNC\C2=C\1
InChIInChI=1S/C11H12N2O2/c14-13(15)11-4-2-1-3-9-5-6-12-8-10(9)7-11/h1-4,7,12H,5-6,8H2/b2-1-,3-1-,4-2-,9-3-,10-7-,11-4+,11-7+
InChIKeyVVXVMZRWHZTXLX-GDGDTHROSA-N
XLogP1.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.56
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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Related Compounds

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CID 130217821
CID 130217821
CID 130414574
CID 130414574
CID 141950596
CID 141950596
CID 141961855
CID 141961855
CID 142118308
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CID 142853067
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CID 142926207
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CID 143161754
CID 143161754

Frequently Asked Questions

What is the IUPAC name of (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine?
The IUPAC name of (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine (CID 143174490) is (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine.
What is the SMILES notation for (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine?
The canonical SMILES for (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine is O=[N+]([O-])C1=C/C=C\C=C2\CCNC\C2=C\1.
What is the InChIKey of (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine?
The InChIKey is VVXVMZRWHZTXLX-GDGDTHROSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-13(15)11-4-2-1-3-9-5-6-12-8-10(9)7-11/h1-4,7,12H,5-6,8H2/b2-1-,3-1-,4-2-,9-3-,10-7-,11-4+,11-7+.
What are the key properties of (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine?
(4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine has a molecular weight of 204.23 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,6E,8E,10E)-9-nitro-1,2,3,4-tetrahydrocycloocta[c]pyridine is sourced from PubChem (CID 143174490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).