7-nitro-1,2,3,4,8,8a-hexahydroquinoline

C9H12N2O2 — CID 88986854

IUPAC7-nitro-1,2,3,4,8,8a-hexahydroquinoline
SMILESO=[N+]([O-])C1=CC=C2CCCNC2C1
InChIInChI=1S/C9H12N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h3-4,9-10H,1-2,5-6H2
InChIKeyUHLWRWUFYXNTOO-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.23
Rot. Bonds1

About 7-nitro-1,2,3,4,8,8a-hexahydroquinoline

7-nitro-1,2,3,4,8,8a-hexahydroquinoline (PubChem CID 88986854) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 7-nitro-1,2,3,4,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name7-nitro-1,2,3,4,8,8a-hexahydroquinoline
PubChem CID88986854
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name7-nitro-1,2,3,4,8,8a-hexahydroquinoline
SMILESO=[N+]([O-])C1=CC=C2CCCNC2C1
InChIInChI=1S/C9H12N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h3-4,9-10H,1-2,5-6H2
InChIKeyUHLWRWUFYXNTOO-UHFFFAOYSA-N
XLogP1.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.23
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 7-nitro-1,2,3,4,8,8a-hexahydroquinoline?
The IUPAC name of 7-nitro-1,2,3,4,8,8a-hexahydroquinoline (CID 88986854) is 7-nitro-1,2,3,4,8,8a-hexahydroquinoline.
What is the SMILES notation for 7-nitro-1,2,3,4,8,8a-hexahydroquinoline?
The canonical SMILES for 7-nitro-1,2,3,4,8,8a-hexahydroquinoline is O=[N+]([O-])C1=CC=C2CCCNC2C1.
What is the InChIKey of 7-nitro-1,2,3,4,8,8a-hexahydroquinoline?
The InChIKey is UHLWRWUFYXNTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h3-4,9-10H,1-2,5-6H2.
What are the key properties of 7-nitro-1,2,3,4,8,8a-hexahydroquinoline?
7-nitro-1,2,3,4,8,8a-hexahydroquinoline has a molecular weight of 180.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2,3,4,8,8a-hexahydroquinoline is sourced from PubChem (CID 88986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).