3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride

C5H7Cl2N3 — CID 91477961

IUPAC3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride
SMILES[H]/N=C(\Cl)C(C#N)C(Cl)NC
InChIInChI=1S/C5H7Cl2N3/c1-10-5(7)3(2-8)4(6)9/h3,5,9-10H,1H3/b9-4-
InChIKeyCPBHJHYAQOYRGT-WTKPLQERSA-N
MW180.04 g/mol
LogP1.13
Rot. Bonds3

About 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride

3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride (PubChem CID 91477961) has the molecular formula C5H7Cl2N3 and a molecular weight of 180.04 g/mol. Its IUPAC name is 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride.

Molecular Properties

Compound Name3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride
PubChem CID91477961
Molecular FormulaC5H7Cl2N3
Molecular Weight180.04 g/mol
Exact Mass179.00
IUPAC Name3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride
SMILES[H]/N=C(\Cl)C(C#N)C(Cl)NC
InChIInChI=1S/C5H7Cl2N3/c1-10-5(7)3(2-8)4(6)9/h3,5,9-10H,1H3/b9-4-
InChIKeyCPBHJHYAQOYRGT-WTKPLQERSA-N
XLogP1.13
TPSA59.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.04
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride?
The IUPAC name of 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride (CID 91477961) is 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride.
What is the SMILES notation for 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride?
The canonical SMILES for 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride is [H]/N=C(\Cl)C(C#N)C(Cl)NC.
What is the InChIKey of 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride?
The InChIKey is CPBHJHYAQOYRGT-WTKPLQERSA-N. The full InChI is InChI=1S/C5H7Cl2N3/c1-10-5(7)3(2-8)4(6)9/h3,5,9-10H,1H3/b9-4-.
What are the key properties of 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride?
3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride has a molecular weight of 180.04 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-3-(methylamino)propanimidoyl chloride is sourced from PubChem (CID 91477961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).