(1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide

C9H7Cl2N5 — CID 6366499

IUPAC(1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide
SMILESN#C/C(=N\N=C(N)N)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7+
InChIKeyBXDSJOGMJUKSAE-VIZOYTHASA-N
MW256.10 g/mol
LogP1.49
Rot. Bonds2

About (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide

(1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide (PubChem CID 6366499) has the molecular formula C9H7Cl2N5 and a molecular weight of 256.10 g/mol. Its IUPAC name is (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide
PubChem CID6366499
Molecular FormulaC9H7Cl2N5
Molecular Weight256.10 g/mol
Exact Mass255.01
IUPAC Name(1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide
SMILESN#C/C(=N\N=C(N)N)c1cccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7+
InChIKeyBXDSJOGMJUKSAE-VIZOYTHASA-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 (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
The IUPAC name of (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide (CID 6366499) is (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide.
What is the SMILES notation for (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
The canonical SMILES for (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide is N#C/C(=N\N=C(N)N)c1cccc(Cl)c1Cl.
What is the InChIKey of (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
The InChIKey is BXDSJOGMJUKSAE-VIZOYTHASA-N. The full InChI is InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7+.
What are the key properties of (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide?
(1Z)-2,3-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 (1Z)-2,3-dichloro-N-(diaminomethylideneamino)benzenecarboximidoyl cyanide is sourced from PubChem (CID 6366499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).