3-(2-bromoethoxy)-7-nitroisochromen-1-one

C11H8BrNO5 — CID 44576370

IUPAC3-(2-bromoethoxy)-7-nitroisochromen-1-one
SMILESO=c1oc(OCCBr)cc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H8BrNO5/c12-3-4-17-10-5-7-1-2-8(13(15)16)6-9(7)11(14)18-10/h1-2,5-6H,3-4H2
InChIKeyAKRYWCRCWXAMRY-UHFFFAOYSA-N
MW314.09 g/mol
LogP2.47
Rot. Bonds4

About 3-(2-bromoethoxy)-7-nitroisochromen-1-one

3-(2-bromoethoxy)-7-nitroisochromen-1-one (PubChem CID 44576370) has the molecular formula C11H8BrNO5 and a molecular weight of 314.09 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-7-nitroisochromen-1-one.

Molecular Properties

Compound Name3-(2-bromoethoxy)-7-nitroisochromen-1-one
PubChem CID44576370
Molecular FormulaC11H8BrNO5
Molecular Weight314.09 g/mol
Exact Mass312.96
IUPAC Name3-(2-bromoethoxy)-7-nitroisochromen-1-one
SMILESO=c1oc(OCCBr)cc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H8BrNO5/c12-3-4-17-10-5-7-1-2-8(13(15)16)6-9(7)11(14)18-10/h1-2,5-6H,3-4H2
InChIKeyAKRYWCRCWXAMRY-UHFFFAOYSA-N
XLogP2.47
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3-(2-bromoethoxy)-7-nitroisochromen-1-one?
The IUPAC name of 3-(2-bromoethoxy)-7-nitroisochromen-1-one (CID 44576370) is 3-(2-bromoethoxy)-7-nitroisochromen-1-one.
What is the SMILES notation for 3-(2-bromoethoxy)-7-nitroisochromen-1-one?
The canonical SMILES for 3-(2-bromoethoxy)-7-nitroisochromen-1-one is O=c1oc(OCCBr)cc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-(2-bromoethoxy)-7-nitroisochromen-1-one?
The InChIKey is AKRYWCRCWXAMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO5/c12-3-4-17-10-5-7-1-2-8(13(15)16)6-9(7)11(14)18-10/h1-2,5-6H,3-4H2.
What are the key properties of 3-(2-bromoethoxy)-7-nitroisochromen-1-one?
3-(2-bromoethoxy)-7-nitroisochromen-1-one has a molecular weight of 314.09 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-7-nitroisochromen-1-one is sourced from PubChem (CID 44576370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).