1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one

C15H10Br2N2O5 — CID 101219469

IUPAC1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
SMILESO=C(C(Br)c1ccccc1[N+](=O)[O-])C(Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Br2N2O5/c16-13(9-5-1-3-7-11(9)18(21)22)15(20)14(17)10-6-2-4-8-12(10)19(23)24/h1-8,13-14H
InChIKeyVYXCEZZMKSLREZ-UHFFFAOYSA-N
MW458.06 g/mol
LogP4.64
Rot. Bonds6

About 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one

1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one (PubChem CID 101219469) has the molecular formula C15H10Br2N2O5 and a molecular weight of 458.06 g/mol. Its IUPAC name is 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
PubChem CID101219469
Molecular FormulaC15H10Br2N2O5
Molecular Weight458.06 g/mol
Exact Mass455.90
IUPAC Name1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
SMILESO=C(C(Br)c1ccccc1[N+](=O)[O-])C(Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Br2N2O5/c16-13(9-5-1-3-7-11(9)18(21)22)15(20)14(17)10-6-2-4-8-12(10)19(23)24/h1-8,13-14H
InChIKeyVYXCEZZMKSLREZ-UHFFFAOYSA-N
XLogP4.64
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.06
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
CID 138680871
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
CID 19937623
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one?
The IUPAC name of 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one (CID 101219469) is 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one?
The canonical SMILES for 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one is O=C(C(Br)c1ccccc1[N+](=O)[O-])C(Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one?
The InChIKey is VYXCEZZMKSLREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N2O5/c16-13(9-5-1-3-7-11(9)18(21)22)15(20)14(17)10-6-2-4-8-12(10)19(23)24/h1-8,13-14H.
What are the key properties of 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one?
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one has a molecular weight of 458.06 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one is sourced from PubChem (CID 101219469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).