4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride

C9H13Cl3N4O — CID 22076628

IUPAC4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
SMILESCc1cc(C(=O)N=C(N)N)cc(Cl)c1N.Cl.Cl
InChIInChI=1S/C9H11ClN4O.2ClH/c1-4-2-5(3-6(10)7(4)11)8(15)14-9(12)13;;/h2-3H,11H2,1H3,(H4,12,13,14,15);2*1H
InChIKeyPAJLDAMOGVEEPD-UHFFFAOYSA-N
MW299.59 g/mol
LogP1.49
Rot. Bonds1

About 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride

4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride (PubChem CID 22076628) has the molecular formula C9H13Cl3N4O and a molecular weight of 299.59 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
PubChem CID22076628
Molecular FormulaC9H13Cl3N4O
Molecular Weight299.59 g/mol
Exact Mass298.02
IUPAC Name4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
SMILESCc1cc(C(=O)N=C(N)N)cc(Cl)c1N.Cl.Cl
InChIInChI=1S/C9H11ClN4O.2ClH/c1-4-2-5(3-6(10)7(4)11)8(15)14-9(12)13;;/h2-3H,11H2,1H3,(H4,12,13,14,15);2*1H
InChIKeyPAJLDAMOGVEEPD-UHFFFAOYSA-N
XLogP1.49
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.59
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride?
The IUPAC name of 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride (CID 22076628) is 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride.
What is the SMILES notation for 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride?
The canonical SMILES for 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride is Cc1cc(C(=O)N=C(N)N)cc(Cl)c1N.Cl.Cl.
What is the InChIKey of 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride?
The InChIKey is PAJLDAMOGVEEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O.2ClH/c1-4-2-5(3-6(10)7(4)11)8(15)14-9(12)13;;/h2-3H,11H2,1H3,(H4,12,13,14,15);2*1H.
What are the key properties of 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride?
4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride has a molecular weight of 299.59 g/mol, XLogP of 1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride is sourced from PubChem (CID 22076628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).