1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene

C36H21BrCl7IN6O12 — CID 174536106

IUPAC1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl.O=[N+]([O-])c1cc(Cl)ccc1Cl.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1cccc(Cl)c1.O=[N+]([O-])c1cccc(I)c1.O=[N+]([O-])c1ccccc1Cl
InChIInChI=1S/C6H4BrNO2.C6H2Cl3NO2.C6H3Cl2NO2.2C6H4ClNO2.C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10;7-3-1-5(9)6(10(11)12)2-4(3)8;7-4-1-2-5(8)6(3-4)9(10)11;7-5-2-1-3-6(4-5)8(9)10;7-5-3-1-2-4-6(5)8(9)10;7-5-2-1-3-6(4-5)8(9)10/h1-4H;1-2H;1-3H;3*1-4H
InChIKeyCAONYXPQQKFUDX-UHFFFAOYSA-N
MW1184.57 g/mol
LogP15.51
Rot. Bonds6

About 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene

1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene (PubChem CID 174536106) has the molecular formula C36H21BrCl7IN6O12 and a molecular weight of 1184.57 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene
PubChem CID174536106
Molecular FormulaC36H21BrCl7IN6O12
Molecular Weight1184.57 g/mol
Exact Mass1179.73
IUPAC Name1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl.O=[N+]([O-])c1cc(Cl)ccc1Cl.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1cccc(Cl)c1.O=[N+]([O-])c1cccc(I)c1.O=[N+]([O-])c1ccccc1Cl
InChIInChI=1S/C6H4BrNO2.C6H2Cl3NO2.C6H3Cl2NO2.2C6H4ClNO2.C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10;7-3-1-5(9)6(10(11)12)2-4(3)8;7-4-1-2-5(8)6(3-4)9(10)11;7-5-2-1-3-6(4-5)8(9)10;7-5-3-1-2-4-6(5)8(9)10;7-5-2-1-3-6(4-5)8(9)10/h1-4H;1-2H;1-3H;3*1-4H
InChIKeyCAONYXPQQKFUDX-UHFFFAOYSA-N
XLogP15.51
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.57
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene?
The IUPAC name of 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene (CID 174536106) is 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene.
What is the SMILES notation for 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene?
The canonical SMILES for 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl.O=[N+]([O-])c1cc(Cl)ccc1Cl.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1cccc(Cl)c1.O=[N+]([O-])c1cccc(I)c1.O=[N+]([O-])c1ccccc1Cl.
What is the InChIKey of 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene?
The InChIKey is CAONYXPQQKFUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO2.C6H2Cl3NO2.C6H3Cl2NO2.2C6H4ClNO2.C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10;7-3-1-5(9)6(10(11)12)2-4(3)8;7-4-1-2-5(8)6(3-4)9(10)11;7-5-2-1-3-6(4-5)8(9)10;7-5-3-1-2-4-6(5)8(9)10;7-5-2-1-3-6(4-5)8(9)10/h1-4H;1-2H;1-3H;3*1-4H.
What are the key properties of 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene?
1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene has a molecular weight of 1184.57 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;1-chloro-2-nitrobenzene;1-chloro-3-nitrobenzene;1,4-dichloro-2-nitrobenzene;1-iodo-3-nitrobenzene;1,2,4-trichloro-5-nitrobenzene is sourced from PubChem (CID 174536106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).