(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one

C12H8BrNO5 — CID 46193061

IUPAC(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESO=C1O[C@@H](C=C=CBr)COc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H8BrNO5/c13-6-2-3-8-7-18-11-9(12(15)19-8)4-1-5-10(11)14(16)17/h1,3-6,8H,7H2/t2?,8-/m0/s1
InChIKeyNKZKEVFAYDIHQM-SOJGVNJMSA-N
MW326.10 g/mol
LogP2.58
Rot. Bonds2

About (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one

(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one (PubChem CID 46193061) has the molecular formula C12H8BrNO5 and a molecular weight of 326.10 g/mol. Its IUPAC name is (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one.

Molecular Properties

Compound Name(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one
PubChem CID46193061
Molecular FormulaC12H8BrNO5
Molecular Weight326.10 g/mol
Exact Mass324.96
IUPAC Name(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one
SMILESO=C1O[C@@H](C=C=CBr)COc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C12H8BrNO5/c13-6-2-3-8-7-18-11-9(12(15)19-8)4-1-5-10(11)14(16)17/h1,3-6,8H,7H2/t2?,8-/m0/s1
InChIKeyNKZKEVFAYDIHQM-SOJGVNJMSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one?
The IUPAC name of (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one (CID 46193061) is (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one.
What is the SMILES notation for (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one?
The canonical SMILES for (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one is O=C1O[C@@H](C=C=CBr)COc2c1cccc2[N+](=O)[O-].
What is the InChIKey of (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one?
The InChIKey is NKZKEVFAYDIHQM-SOJGVNJMSA-N. The full InChI is InChI=1S/C12H8BrNO5/c13-6-2-3-8-7-18-11-9(12(15)19-8)4-1-5-10(11)14(16)17/h1,3-6,8H,7H2/t2?,8-/m0/s1.
What are the key properties of (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one?
(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one has a molecular weight of 326.10 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one is sourced from PubChem (CID 46193061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).