2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid

C13H18ClN5O6 — CID 50939087

IUPAC2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid
SMILESCc1ccc(Cl)cc1/N=C(\N)N=C(N)N.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H12ClN5.C4H6O6/c1-5-2-3-6(10)4-7(5)14-9(13)15-8(11)12;5-1(3(7)8)2(6)4(9)10/h2-4H,1H3,(H6,11,12,13,14,15);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyCEAYXLQPUIBTLA-UHFFFAOYSA-N
MW375.77 g/mol
LogP-1.25
Rot. Bonds4

About 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid

2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid (PubChem CID 50939087) has the molecular formula C13H18ClN5O6 and a molecular weight of 375.77 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid
PubChem CID50939087
Molecular FormulaC13H18ClN5O6
Molecular Weight375.77 g/mol
Exact Mass375.09
IUPAC Name2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid
SMILESCc1ccc(Cl)cc1/N=C(\N)N=C(N)N.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H12ClN5.C4H6O6/c1-5-2-3-6(10)4-7(5)14-9(13)15-8(11)12;5-1(3(7)8)2(6)4(9)10/h2-4H,1H3,(H6,11,12,13,14,15);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyCEAYXLQPUIBTLA-UHFFFAOYSA-N
XLogP-1.25
TPSA217.84 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.77
LogP ≤ 5-1.25
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 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid (CID 50939087) is 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid is Cc1ccc(Cl)cc1/N=C(\N)N=C(N)N.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid?
The InChIKey is CEAYXLQPUIBTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5.C4H6O6/c1-5-2-3-6(10)4-7(5)14-9(13)15-8(11)12;5-1(3(7)8)2(6)4(9)10/h2-4H,1H3,(H6,11,12,13,14,15);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid?
2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid has a molecular weight of 375.77 g/mol, XLogP of -1.25, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 50939087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).