3-(3-bromopropoxy)-7-nitroisochromen-1-one

C12H10BrNO5 — CID 44576371

IUPAC3-(3-bromopropoxy)-7-nitroisochromen-1-one
SMILESO=c1oc(OCCCBr)cc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H10BrNO5/c13-4-1-5-18-11-6-8-2-3-9(14(16)17)7-10(8)12(15)19-11/h2-3,6-7H,1,4-5H2
InChIKeyQAXQMWFUZAKDPR-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.87
Rot. Bonds5

About 3-(3-bromopropoxy)-7-nitroisochromen-1-one

3-(3-bromopropoxy)-7-nitroisochromen-1-one (PubChem CID 44576371) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is 3-(3-bromopropoxy)-7-nitroisochromen-1-one.

Molecular Properties

Compound Name3-(3-bromopropoxy)-7-nitroisochromen-1-one
PubChem CID44576371
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name3-(3-bromopropoxy)-7-nitroisochromen-1-one
SMILESO=c1oc(OCCCBr)cc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H10BrNO5/c13-4-1-5-18-11-6-8-2-3-9(14(16)17)7-10(8)12(15)19-11/h2-3,6-7H,1,4-5H2
InChIKeyQAXQMWFUZAKDPR-UHFFFAOYSA-N
XLogP2.87
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-bromopropoxy)-7-nitroisochromen-1-one?
The IUPAC name of 3-(3-bromopropoxy)-7-nitroisochromen-1-one (CID 44576371) is 3-(3-bromopropoxy)-7-nitroisochromen-1-one.
What is the SMILES notation for 3-(3-bromopropoxy)-7-nitroisochromen-1-one?
The canonical SMILES for 3-(3-bromopropoxy)-7-nitroisochromen-1-one is O=c1oc(OCCCBr)cc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-(3-bromopropoxy)-7-nitroisochromen-1-one?
The InChIKey is QAXQMWFUZAKDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c13-4-1-5-18-11-6-8-2-3-9(14(16)17)7-10(8)12(15)19-11/h2-3,6-7H,1,4-5H2.
What are the key properties of 3-(3-bromopropoxy)-7-nitroisochromen-1-one?
3-(3-bromopropoxy)-7-nitroisochromen-1-one has a molecular weight of 328.12 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropoxy)-7-nitroisochromen-1-one is sourced from PubChem (CID 44576371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).