3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile

C14H3Cl5N4O2 — CID 89305085

IUPAC3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(Cl)c1C#N
InChIInChI=1S/C14H3Cl5N4O2/c15-8-1-5(23(24)25)2-9(16)13(8)22-14-11(18)7(4-21)6(3-20)10(17)12(14)19/h1-2,22H
InChIKeyUPQJTASMCHNMSQ-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.35
Rot. Bonds3

About 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile

3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile (PubChem CID 89305085) has the molecular formula C14H3Cl5N4O2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
PubChem CID89305085
Molecular FormulaC14H3Cl5N4O2
Molecular Weight436.47 g/mol
Exact Mass433.87
IUPAC Name3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(Cl)c(Cl)c(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(Cl)c1C#N
InChIInChI=1S/C14H3Cl5N4O2/c15-8-1-5(23(24)25)2-9(16)13(8)22-14-11(18)7(4-21)6(3-20)10(17)12(14)19/h1-2,22H
InChIKeyUPQJTASMCHNMSQ-UHFFFAOYSA-N
XLogP6.35
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
CID 90307343
4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile
CID 89304827
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
CID 89300273
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile
CID 90307341
2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
CID 158520022
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile (CID 89305085) is 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile is N#Cc1c(Cl)c(Cl)c(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(Cl)c1C#N.
What is the InChIKey of 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile?
The InChIKey is UPQJTASMCHNMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3Cl5N4O2/c15-8-1-5(23(24)25)2-9(16)13(8)22-14-11(18)7(4-21)6(3-20)10(17)12(14)19/h1-2,22H.
What are the key properties of 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile?
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile has a molecular weight of 436.47 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 89305085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).