3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one

C11H7BrClNO5 — CID 510317

IUPAC3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one
SMILESO=c1oc(OCCBr)c(Cl)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H7BrClNO5/c12-3-4-18-11-9(13)7-2-1-6(14(16)17)5-8(7)10(15)19-11/h1-2,5H,3-4H2
InChIKeyDDUAKHHLOGEYAS-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one

3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one (PubChem CID 510317) has the molecular formula C11H7BrClNO5 and a molecular weight of 348.54 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one.

Molecular Properties

Compound Name3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one
PubChem CID510317
Molecular FormulaC11H7BrClNO5
Molecular Weight348.54 g/mol
Exact Mass346.92
IUPAC Name3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one
SMILESO=c1oc(OCCBr)c(Cl)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H7BrClNO5/c12-3-4-18-11-9(13)7-2-1-6(14(16)17)5-8(7)10(15)19-11/h1-2,5H,3-4H2
InChIKeyDDUAKHHLOGEYAS-UHFFFAOYSA-N
XLogP3.13
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.13
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)-4-chloro-7-nitroisochromen-1-one?
The IUPAC name of 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one (CID 510317) is 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one.
What is the SMILES notation for 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one?
The canonical SMILES for 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one is O=c1oc(OCCBr)c(Cl)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one?
The InChIKey is DDUAKHHLOGEYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO5/c12-3-4-18-11-9(13)7-2-1-6(14(16)17)5-8(7)10(15)19-11/h1-2,5H,3-4H2.
What are the key properties of 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one?
3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one has a molecular weight of 348.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-4-chloro-7-nitroisochromen-1-one is sourced from PubChem (CID 510317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).