6-nitro-2-octyl-2H-chromene

C17H23NO3 — CID 54581631

IUPAC6-nitro-2-octyl-2H-chromene
SMILESCCCCCCCCC1C=Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-16-11-9-14-13-15(18(19)20)10-12-17(14)21-16/h9-13,16H,2-8H2,1H3
InChIKeyMDZZLCUFIGJZLT-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.12
Rot. Bonds8

About 6-nitro-2-octyl-2H-chromene

6-nitro-2-octyl-2H-chromene (PubChem CID 54581631) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-nitro-2-octyl-2H-chromene.

Molecular Properties

Compound Name6-nitro-2-octyl-2H-chromene
PubChem CID54581631
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name6-nitro-2-octyl-2H-chromene
SMILESCCCCCCCCC1C=Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-16-11-9-14-13-15(18(19)20)10-12-17(14)21-16/h9-13,16H,2-8H2,1H3
InChIKeyMDZZLCUFIGJZLT-UHFFFAOYSA-N
XLogP5.12
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-nitro-2-octyl-2H-chromene?
The IUPAC name of 6-nitro-2-octyl-2H-chromene (CID 54581631) is 6-nitro-2-octyl-2H-chromene.
What is the SMILES notation for 6-nitro-2-octyl-2H-chromene?
The canonical SMILES for 6-nitro-2-octyl-2H-chromene is CCCCCCCCC1C=Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 6-nitro-2-octyl-2H-chromene?
The InChIKey is MDZZLCUFIGJZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-16-11-9-14-13-15(18(19)20)10-12-17(14)21-16/h9-13,16H,2-8H2,1H3.
What are the key properties of 6-nitro-2-octyl-2H-chromene?
6-nitro-2-octyl-2H-chromene has a molecular weight of 289.38 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-octyl-2H-chromene is sourced from PubChem (CID 54581631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).