ethane;3-nitro-2H-chromene

C11H13NO3 — CID 91346584

IUPACethane;3-nitro-2H-chromene
SMILESCC.O=[N+]([O-])C1=Cc2ccccc2OC1
InChIInChI=1S/C9H7NO3.C2H6/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8;1-2/h1-5H,6H2;1-2H3
InChIKeyORHYZYWGMDHRIP-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.72
Rot. Bonds1

About ethane;3-nitro-2H-chromene

ethane;3-nitro-2H-chromene (PubChem CID 91346584) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethane;3-nitro-2H-chromene.

Molecular Properties

Compound Nameethane;3-nitro-2H-chromene
PubChem CID91346584
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethane;3-nitro-2H-chromene
SMILESCC.O=[N+]([O-])C1=Cc2ccccc2OC1
InChIInChI=1S/C9H7NO3.C2H6/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8;1-2/h1-5H,6H2;1-2H3
InChIKeyORHYZYWGMDHRIP-UHFFFAOYSA-N
XLogP2.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.72
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 ethane;3-nitro-2H-chromene?
The IUPAC name of ethane;3-nitro-2H-chromene (CID 91346584) is ethane;3-nitro-2H-chromene.
What is the SMILES notation for ethane;3-nitro-2H-chromene?
The canonical SMILES for ethane;3-nitro-2H-chromene is CC.O=[N+]([O-])C1=Cc2ccccc2OC1.
What is the InChIKey of ethane;3-nitro-2H-chromene?
The InChIKey is ORHYZYWGMDHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.C2H6/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8;1-2/h1-5H,6H2;1-2H3.
What are the key properties of ethane;3-nitro-2H-chromene?
ethane;3-nitro-2H-chromene has a molecular weight of 207.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-nitro-2H-chromene is sourced from PubChem (CID 91346584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).