2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone

C16H10Br2N2O2 — CID 87114794

IUPAC2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone
SMILESO=C(CBr)c1ccc2nc3cc(C(=O)CBr)ccc3nc2c1
InChIInChI=1S/C16H10Br2N2O2/c17-7-15(21)9-1-3-11-13(5-9)20-12-4-2-10(16(22)8-18)6-14(12)19-11/h1-6H,7-8H2
InChIKeyJHCGBCDCOUPHBA-UHFFFAOYSA-N
MW422.08 g/mol
LogP3.94
Rot. Bonds4

About 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone

2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone (PubChem CID 87114794) has the molecular formula C16H10Br2N2O2 and a molecular weight of 422.08 g/mol. Its IUPAC name is 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone
PubChem CID87114794
Molecular FormulaC16H10Br2N2O2
Molecular Weight422.08 g/mol
Exact Mass419.91
IUPAC Name2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone
SMILESO=C(CBr)c1ccc2nc3cc(C(=O)CBr)ccc3nc2c1
InChIInChI=1S/C16H10Br2N2O2/c17-7-15(21)9-1-3-11-13(5-9)20-12-4-2-10(16(22)8-18)6-14(12)19-11/h1-6H,7-8H2
InChIKeyJHCGBCDCOUPHBA-UHFFFAOYSA-N
XLogP3.94
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.08
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591
2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373558
2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
CID 118012642
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
CID 87941694
5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile
CID 131374261
7-(2-bromoacetyl)-3H-quinazolin-4-one
CID 135714637
2-bromo-1-(6-methylnaphthalen-2-yl)ethanone
CID 12698900
2-bromo-1-[4-[2-(2-bromoacetyl)quinolin-6-yl]phenyl]ethanone
CID 58498759
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
2-bromo-1-(6-methylsulfanylnaphthalen-2-yl)ethanone
CID 54038986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone (CID 87114794) is 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone is O=C(CBr)c1ccc2nc3cc(C(=O)CBr)ccc3nc2c1.
What is the InChIKey of 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone?
The InChIKey is JHCGBCDCOUPHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2N2O2/c17-7-15(21)9-1-3-11-13(5-9)20-12-4-2-10(16(22)8-18)6-14(12)19-11/h1-6H,7-8H2.
What are the key properties of 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone?
2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone has a molecular weight of 422.08 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone is sourced from PubChem (CID 87114794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).