4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile

C16H9Cl3N4O4 — CID 90307343

IUPAC4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
SMILESCOc1c(C#N)c(Cl)c(OC)c(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1C#N
InChIInChI=1S/C16H9Cl3N4O4/c1-26-15-8(5-20)12(19)16(27-2)13(9(15)6-21)22-14-10(17)3-7(23(24)25)4-11(14)18/h3-4,22H,1-2H3
InChIKeySLSVGEMAYUEWSK-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.06
Rot. Bonds5

About 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile

4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile (PubChem CID 90307343) has the molecular formula C16H9Cl3N4O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
PubChem CID90307343
Molecular FormulaC16H9Cl3N4O4
Molecular Weight427.63 g/mol
Exact Mass425.97
IUPAC Name4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
SMILESCOc1c(C#N)c(Cl)c(OC)c(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1C#N
InChIInChI=1S/C16H9Cl3N4O4/c1-26-15-8(5-20)12(19)16(27-2)13(9(15)6-21)22-14-10(17)3-7(23(24)25)4-11(14)18/h3-4,22H,1-2H3
InChIKeySLSVGEMAYUEWSK-UHFFFAOYSA-N
XLogP5.06
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile
CID 89304827
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
CID 89300273
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
3-methoxy-4-(4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 87433363
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile?
The IUPAC name of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile (CID 90307343) is 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile is COc1c(C#N)c(Cl)c(OC)c(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1C#N.
What is the InChIKey of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile?
The InChIKey is SLSVGEMAYUEWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N4O4/c1-26-15-8(5-20)12(19)16(27-2)13(9(15)6-21)22-14-10(17)3-7(23(24)25)4-11(14)18/h3-4,22H,1-2H3.
What are the key properties of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile?
4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile has a molecular weight of 427.63 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90307343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).