(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C15H10BrNO5 — CID 3325153

IUPAC(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C15H10BrNO5/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(22-6-5-21-13)8-12(11)17(19)20/h1-4,7-8H,5-6H2
InChIKeyKGKBNNYHPQMGRV-UHFFFAOYSA-N
MW364.15 g/mol
LogP3.36
Rot. Bonds3

About (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 3325153) has the molecular formula C15H10BrNO5 and a molecular weight of 364.15 g/mol. Its IUPAC name is (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID3325153
Molecular FormulaC15H10BrNO5
Molecular Weight364.15 g/mol
Exact Mass362.97
IUPAC Name(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C15H10BrNO5/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(22-6-5-21-13)8-12(11)17(19)20/h1-4,7-8H,5-6H2
InChIKeyKGKBNNYHPQMGRV-UHFFFAOYSA-N
XLogP3.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 53.36
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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Related Compounds

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
(4-bromophenyl)-[7-(furan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone
CID 168527511
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
CID 41285134
5-[6-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]furan-2-carbaldehyde
CID 169334872
N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 3325153) is (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is O=C(c1ccc(Br)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is KGKBNNYHPQMGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO5/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(22-6-5-21-13)8-12(11)17(19)20/h1-4,7-8H,5-6H2.
What are the key properties of (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 364.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 3325153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).