2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid

C15H15N5O2 — CID 168604342

IUPAC2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H15N5O2/c16-14(17)20-15(18)19-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(21)22/h1-8H,(H,21,22)(H6,16,17,18,19,20)
InChIKeyQDZRHJDKZOUHTN-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.27
Rot. Bonds3

About 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid

2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid (PubChem CID 168604342) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid
PubChem CID168604342
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H15N5O2/c16-14(17)20-15(18)19-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(21)22/h1-8H,(H,21,22)(H6,16,17,18,19,20)
InChIKeyQDZRHJDKZOUHTN-UHFFFAOYSA-N
XLogP1.27
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phosphanylphenyl)benzoic acid
CID 58612433
1-(diaminomethylidene)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]guanidine
CID 168603417
acetylene;2-phenylbenzoic acid
CID 67726329
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-(4-methylphenyl)-N'-phenylbenzenecarboximidamide
CID 152558891
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602063
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977
2-(4-cyanophenyl)benzoic acid
CID 2757952
1-(diaminomethylidene)-2-[4-(6-methyl-2-pyridinyl)phenyl]guanidine
CID 168602688
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168602752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid (CID 168604342) is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid is NC(N)=N/C(N)=N/c1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid?
The InChIKey is QDZRHJDKZOUHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c16-14(17)20-15(18)19-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(21)22/h1-8H,(H,21,22)(H6,16,17,18,19,20).
What are the key properties of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid?
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid has a molecular weight of 297.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid is sourced from PubChem (CID 168604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).