4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid

C15H13N3O4 — CID 6453484

IUPAC4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H13N3O4/c16-15(17)18-11-5-1-10(2-6-11)14(21)22-12-7-3-9(4-8-12)13(19)20/h1-8H,(H,19,20)(H4,16,17,18)
InChIKeyBYYHNSYDTLKWGL-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.51
Rot. Bonds4

About 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid

4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid (PubChem CID 6453484) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
PubChem CID6453484
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H13N3O4/c16-15(17)18-11-5-1-10(2-6-11)14(21)22-12-7-3-9(4-8-12)13(19)20/h1-8H,(H,19,20)(H4,16,17,18)
InChIKeyBYYHNSYDTLKWGL-UHFFFAOYSA-N
XLogP1.51
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.51
H-Bond Donors ≤ 53
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid (CID 6453484) is 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
The InChIKey is BYYHNSYDTLKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c16-15(17)18-11-5-1-10(2-6-11)14(21)22-12-7-3-9(4-8-12)13(19)20/h1-8H,(H,19,20)(H4,16,17,18).
What are the key properties of 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid has a molecular weight of 299.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid is sourced from PubChem (CID 6453484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).