2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate

C10H9Cl2N4O2- — CID 172961051

IUPAC2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate
SMILES[H]/N=C(\N)N(CC(=O)[O-])/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2N4O2/c11-7-3-1-2-6(9(7)12)4-15-16(10(13)14)5-8(17)18/h1-4H,5H2,(H3,13,14)(H,17,18)/p-1/b15-4+
InChIKeyWBJBUWACPORABY-SYZQJQIISA-M
MW288.11 g/mol
LogP0.27
Rot. Bonds4

About 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate

2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate (PubChem CID 172961051) has the molecular formula C10H9Cl2N4O2- and a molecular weight of 288.11 g/mol. Its IUPAC name is 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate.

Molecular Properties

Compound Name2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate
PubChem CID172961051
Molecular FormulaC10H9Cl2N4O2-
Molecular Weight288.11 g/mol
Exact Mass287.01
IUPAC Name2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate
SMILES[H]/N=C(\N)N(CC(=O)[O-])/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C10H10Cl2N4O2/c11-7-3-1-2-6(9(7)12)4-15-16(10(13)14)5-8(17)18/h1-4H,5H2,(H3,13,14)(H,17,18)/p-1/b15-4+
InChIKeyWBJBUWACPORABY-SYZQJQIISA-M
XLogP0.27
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate?
The IUPAC name of 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate (CID 172961051) is 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate.
What is the SMILES notation for 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate?
The canonical SMILES for 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate is [H]/N=C(\N)N(CC(=O)[O-])/N=C/c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate?
The InChIKey is WBJBUWACPORABY-SYZQJQIISA-M. The full InChI is InChI=1S/C10H10Cl2N4O2/c11-7-3-1-2-6(9(7)12)4-15-16(10(13)14)5-8(17)18/h1-4H,5H2,(H3,13,14)(H,17,18)/p-1/b15-4+.
What are the key properties of 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate?
2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate has a molecular weight of 288.11 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate is sourced from PubChem (CID 172961051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).