N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide

C10H7Cl2N3O — CID 23274419

IUPACN-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide
SMILESCC(=O)C(C#N)=NNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H7Cl2N3O/c1-6(16)10(5-13)15-14-9-3-7(11)2-8(12)4-9/h2-4,14H,1H3
InChIKeyVFMFUMCHYXABJI-UHFFFAOYSA-N
MW256.09 g/mol
LogP2.87
Rot. Bonds3

About N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide

N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide (PubChem CID 23274419) has the molecular formula C10H7Cl2N3O and a molecular weight of 256.09 g/mol. Its IUPAC name is N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide.

Molecular Properties

Compound NameN-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide
PubChem CID23274419
Molecular FormulaC10H7Cl2N3O
Molecular Weight256.09 g/mol
Exact Mass255.00
IUPAC NameN-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide
SMILESCC(=O)C(C#N)=NNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H7Cl2N3O/c1-6(16)10(5-13)15-14-9-3-7(11)2-8(12)4-9/h2-4,14H,1H3
InChIKeyVFMFUMCHYXABJI-UHFFFAOYSA-N
XLogP2.87
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide?
The IUPAC name of N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide (CID 23274419) is N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide.
What is the SMILES notation for N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide?
The canonical SMILES for N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide is CC(=O)C(C#N)=NNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide?
The InChIKey is VFMFUMCHYXABJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O/c1-6(16)10(5-13)15-14-9-3-7(11)2-8(12)4-9/h2-4,14H,1H3.
What are the key properties of N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide?
N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide has a molecular weight of 256.09 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloroanilino)-2-oxopropanimidoyl cyanide is sourced from PubChem (CID 23274419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).