1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid

C12H15Cl2N5O6 — CID 50938838

IUPAC1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H9Cl2N5.C4H6O6/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12;5-1(3(7)8)2(6)4(9)10/h1-3H,(H6,11,12,13,14,15);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGMXVXOSMOWDMCL-UHFFFAOYSA-N
MW396.19 g/mol
LogP-0.91
Rot. Bonds4

About 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid

1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid (PubChem CID 50938838) has the molecular formula C12H15Cl2N5O6 and a molecular weight of 396.19 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
PubChem CID50938838
Molecular FormulaC12H15Cl2N5O6
Molecular Weight396.19 g/mol
Exact Mass395.04
IUPAC Name1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H9Cl2N5.C4H6O6/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12;5-1(3(7)8)2(6)4(9)10/h1-3H,(H6,11,12,13,14,15);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGMXVXOSMOWDMCL-UHFFFAOYSA-N
XLogP-0.91
TPSA217.84 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid (CID 50938838) is 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid is NC(N)=N/C(N)=N/c1ccc(Cl)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid?
The InChIKey is GMXVXOSMOWDMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N5.C4H6O6/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12;5-1(3(7)8)2(6)4(9)10/h1-3H,(H6,11,12,13,14,15);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid?
1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid has a molecular weight of 396.19 g/mol, XLogP of -0.91, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 50938838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).