2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile

C10H4Cl2N4O2 — CID 168511701

IUPAC2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H4Cl2N4O2/c11-8-1-7(16(17)18)2-9(12)10(8)15-5-6(3-13)4-14/h1-2,5,15H
InChIKeyJTXNVGAPLCBCDC-UHFFFAOYSA-N
MW283.07 g/mol
LogP3.24
Rot. Bonds3

About 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile

2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile (PubChem CID 168511701) has the molecular formula C10H4Cl2N4O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
PubChem CID168511701
Molecular FormulaC10H4Cl2N4O2
Molecular Weight283.07 g/mol
Exact Mass281.97
IUPAC Name2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H4Cl2N4O2/c11-8-1-7(16(17)18)2-9(12)10(8)15-5-6(3-13)4-14/h1-2,5,15H
InChIKeyJTXNVGAPLCBCDC-UHFFFAOYSA-N
XLogP3.24
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile
CID 168542594
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224
2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile
CID 168543167
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
CID 168542795
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile (CID 168511701) is 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile?
The InChIKey is JTXNVGAPLCBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2N4O2/c11-8-1-7(16(17)18)2-9(12)10(8)15-5-6(3-13)4-14/h1-2,5,15H.
What are the key properties of 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile?
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile has a molecular weight of 283.07 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168511701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).