4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile

C15H3BrCl3N5O2 — CID 89300273

IUPAC4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N
InChIInChI=1S/C15H3BrCl3N5O2/c16-10-2-7(24(25)26)1-6(3-20)14(10)23-15-9(5-22)11(17)8(4-21)12(18)13(15)19/h1-2,23H
InChIKeyANLGDRQVVFFRDR-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.68
Rot. Bonds3

About 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile

4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile (PubChem CID 89300273) has the molecular formula C15H3BrCl3N5O2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
PubChem CID89300273
Molecular FormulaC15H3BrCl3N5O2
Molecular Weight471.49 g/mol
Exact Mass468.85
IUPAC Name4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N
InChIInChI=1S/C15H3BrCl3N5O2/c16-10-2-7(24(25)26)1-6(3-20)14(10)23-15-9(5-22)11(17)8(4-21)12(18)13(15)19/h1-2,23H
InChIKeyANLGDRQVVFFRDR-UHFFFAOYSA-N
XLogP5.68
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 89307541
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile
CID 90307341
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
CID 90307343
2-acetyl-3-bromo-5-nitrobenzonitrile
CID 171009535
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile
CID 168528533
2-acetyl-6-bromo-4-nitrobenzonitrile
CID 171009606
4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile
CID 89304827
5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
CID 89305100

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile (CID 89300273) is 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile is N#Cc1cc([N+](=O)[O-])cc(Br)c1Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N.
What is the InChIKey of 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile?
The InChIKey is ANLGDRQVVFFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H3BrCl3N5O2/c16-10-2-7(24(25)26)1-6(3-20)14(10)23-15-9(5-22)11(17)8(4-21)12(18)13(15)19/h1-2,23H.
What are the key properties of 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile?
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile has a molecular weight of 471.49 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 89300273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).