2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile

C15H5Cl4N5O4 — CID 90307341

IUPAC2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile
SMILESCc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N
InChIInChI=1S/C15H5Cl4N5O4/c1-5-10(16)8(23(25)26)2-9(24(27)28)14(5)22-15-7(4-21)11(17)6(3-20)12(18)13(15)19/h2,22H,1H3
InChIKeyJRIWWPWTXNQGRS-UHFFFAOYSA-N
MW461.05 g/mol
LogP5.91
Rot. Bonds4

About 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile

2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile (PubChem CID 90307341) has the molecular formula C15H5Cl4N5O4 and a molecular weight of 461.05 g/mol. Its IUPAC name is 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile
PubChem CID90307341
Molecular FormulaC15H5Cl4N5O4
Molecular Weight461.05 g/mol
Exact Mass458.91
IUPAC Name2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile
SMILESCc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N
InChIInChI=1S/C15H5Cl4N5O4/c1-5-10(16)8(23(25)26)2-9(24(27)28)14(5)22-15-7(4-21)11(17)6(3-20)12(18)13(15)19/h2,22H,1H3
InChIKeyJRIWWPWTXNQGRS-UHFFFAOYSA-N
XLogP5.91
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
CID 89300273
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile
CID 89300272
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
CID 90307343
5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
CID 89305100

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile (CID 90307341) is 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile is Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N.
What is the InChIKey of 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile?
The InChIKey is JRIWWPWTXNQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl4N5O4/c1-5-10(16)8(23(25)26)2-9(24(27)28)14(5)22-15-7(4-21)11(17)6(3-20)12(18)13(15)19/h2,22H,1H3.
What are the key properties of 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile?
2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile has a molecular weight of 461.05 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90307341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).