3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one

C15H10BrN3O3 — CID 23824096

IUPAC3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1ccccc1Br
InChIInChI=1S/C15H10BrN3O3/c16-11-4-2-1-3-9(11)7-14-15(20)18-13-8-10(19(21)22)5-6-12(13)17-14/h1-6,8H,7H2,(H,18,20)
InChIKeyWOLNSSIUOHYJFI-UHFFFAOYSA-N
MW360.17 g/mol
LogP3.18
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one

3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 23824096) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID23824096
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1ccccc1Br
InChIInChI=1S/C15H10BrN3O3/c16-11-4-2-1-3-9(11)7-14-15(20)18-13-8-10(19(21)22)5-6-12(13)17-14/h1-6,8H,7H2,(H,18,20)
InChIKeyWOLNSSIUOHYJFI-UHFFFAOYSA-N
XLogP3.18
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one (CID 23824096) is 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1Cc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is WOLNSSIUOHYJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c16-11-4-2-1-3-9(11)7-14-15(20)18-13-8-10(19(21)22)5-6-12(13)17-14/h1-6,8H,7H2,(H,18,20).
What are the key properties of 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one?
3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 360.17 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 23824096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).