aniline;1,2-dichloro-4-nitrobenzene

C12H10Cl2N2O2 — CID 86084076

IUPACaniline;1,2-dichloro-4-nitrobenzene
SMILESNc1ccccc1.O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl2NO2.C6H7N/c7-5-2-1-4(9(10)11)3-6(5)8;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2
InChIKeyWYNYQAIYVYJEEO-UHFFFAOYSA-N
MW285.13 g/mol
LogP4.17
Rot. Bonds1

About aniline;1,2-dichloro-4-nitrobenzene

aniline;1,2-dichloro-4-nitrobenzene (PubChem CID 86084076) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is aniline;1,2-dichloro-4-nitrobenzene.

Molecular Properties

Compound Nameaniline;1,2-dichloro-4-nitrobenzene
PubChem CID86084076
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Nameaniline;1,2-dichloro-4-nitrobenzene
SMILESNc1ccccc1.O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl2NO2.C6H7N/c7-5-2-1-4(9(10)11)3-6(5)8;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2
InChIKeyWYNYQAIYVYJEEO-UHFFFAOYSA-N
XLogP4.17
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
3-chloroaniline;2-chloro-4-nitroaniline
CID 159343483
aniline;2-methyl-5-nitroaniline
CID 154966094
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
aniline;2-methoxy-4-nitroaniline
CID 154966148
aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
N,2-dichloro-4-nitroaniline
CID 57242965
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462

Frequently Asked Questions

What is the IUPAC name of aniline;1,2-dichloro-4-nitrobenzene?
The IUPAC name of aniline;1,2-dichloro-4-nitrobenzene (CID 86084076) is aniline;1,2-dichloro-4-nitrobenzene.
What is the SMILES notation for aniline;1,2-dichloro-4-nitrobenzene?
The canonical SMILES for aniline;1,2-dichloro-4-nitrobenzene is Nc1ccccc1.O=[N+]([O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of aniline;1,2-dichloro-4-nitrobenzene?
The InChIKey is WYNYQAIYVYJEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2.C6H7N/c7-5-2-1-4(9(10)11)3-6(5)8;7-6-4-2-1-3-5-6/h1-3H;1-5H,7H2.
What are the key properties of aniline;1,2-dichloro-4-nitrobenzene?
aniline;1,2-dichloro-4-nitrobenzene has a molecular weight of 285.13 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1,2-dichloro-4-nitrobenzene is sourced from PubChem (CID 86084076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).