8-nitro-2H-chromene

C9H7NO3 — CID 15522057

IUPAC8-nitro-2H-chromene
SMILESO=[N+]([O-])c1cccc2c1OCC=C2
InChIInChI=1S/C9H7NO3/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1-5H,6H2
InChIKeyZSWIGXOEYLXNKY-UHFFFAOYSA-N
MW177.16 g/mol
LogP2.00
Rot. Bonds1

About 8-nitro-2H-chromene

8-nitro-2H-chromene (PubChem CID 15522057) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 8-nitro-2H-chromene.

Molecular Properties

Compound Name8-nitro-2H-chromene
PubChem CID15522057
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name8-nitro-2H-chromene
SMILESO=[N+]([O-])c1cccc2c1OCC=C2
InChIInChI=1S/C9H7NO3/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1-5H,6H2
InChIKeyZSWIGXOEYLXNKY-UHFFFAOYSA-N
XLogP2.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 52.00
H-Bond Donors ≤ 50
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 8-nitro-2H-chromene?
The IUPAC name of 8-nitro-2H-chromene (CID 15522057) is 8-nitro-2H-chromene.
What is the SMILES notation for 8-nitro-2H-chromene?
The canonical SMILES for 8-nitro-2H-chromene is O=[N+]([O-])c1cccc2c1OCC=C2.
What is the InChIKey of 8-nitro-2H-chromene?
The InChIKey is ZSWIGXOEYLXNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1-5H,6H2.
What are the key properties of 8-nitro-2H-chromene?
8-nitro-2H-chromene has a molecular weight of 177.16 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2H-chromene is sourced from PubChem (CID 15522057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).