2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide

C9H7Cl2N5 — CID 3024182

IUPAC2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide
SMILESN#CC(=NN=C(N)N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N5/c10-5-1-2-6(7(11)3-5)8(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)
InChIKeyCKIGTEMDGSRWLP-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.49
Rot. Bonds2

About 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide

2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide (PubChem CID 3024182) has the molecular formula C9H7Cl2N5 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide.

Molecular Properties

Compound Name2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide
PubChem CID3024182
Molecular FormulaC9H7Cl2N5
Molecular Weight256.10 g/mol
Exact Mass255.01
IUPAC Name2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide
SMILESN#CC(=NN=C(N)N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2N5/c10-5-1-2-6(7(11)3-5)8(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)
InChIKeyCKIGTEMDGSRWLP-UHFFFAOYSA-N
XLogP1.49
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
The IUPAC name of 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide (CID 3024182) is 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide.
What is the SMILES notation for 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
The canonical SMILES for 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide is N#CC(=NN=C(N)N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
The InChIKey is CKIGTEMDGSRWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5/c10-5-1-2-6(7(11)3-5)8(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16).
What are the key properties of 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide has a molecular weight of 256.10 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide is sourced from PubChem (CID 3024182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).