1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene

C14H10Br2ClNO2 — CID 19937623

IUPAC1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(Br)C(Br)c1ccccc1Cl
InChIInChI=1S/C14H10Br2ClNO2/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18(19)20/h1-8,13-14H
InChIKeyGAKVIGUYWGMKPK-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.82
Rot. Bonds4

About 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene

1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene (PubChem CID 19937623) has the molecular formula C14H10Br2ClNO2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
PubChem CID19937623
Molecular FormulaC14H10Br2ClNO2
Molecular Weight419.50 g/mol
Exact Mass416.88
IUPAC Name1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(Br)C(Br)c1ccccc1Cl
InChIInChI=1S/C14H10Br2ClNO2/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18(19)20/h1-8,13-14H
InChIKeyGAKVIGUYWGMKPK-UHFFFAOYSA-N
XLogP5.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(dibromomethyl)-2-nitrobenzene
CID 11066341
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
CID 138680871
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
2-chlorophenol;2-nitrophenol
CID 23467444

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene?
The IUPAC name of 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene (CID 19937623) is 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene.
What is the SMILES notation for 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene?
The canonical SMILES for 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1C(Br)C(Br)c1ccccc1Cl.
What is the InChIKey of 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene?
The InChIKey is GAKVIGUYWGMKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClNO2/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18(19)20/h1-8,13-14H.
What are the key properties of 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene?
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene has a molecular weight of 419.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene is sourced from PubChem (CID 19937623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).