3-(diaminomethylideneamino)benzoic acid

C8H9N3O2 — CID 506071

IUPAC3-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cccc(C(=O)O)c1
InChIInChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKeySTUCMBRFCQKITK-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.29
Rot. Bonds2

About 3-(diaminomethylideneamino)benzoic acid

3-(diaminomethylideneamino)benzoic acid (PubChem CID 506071) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)benzoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)benzoic acid
PubChem CID506071
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-(diaminomethylideneamino)benzoic acid
SMILESNC(N)=Nc1cccc(C(=O)O)c1
InChIInChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKeySTUCMBRFCQKITK-UHFFFAOYSA-N
XLogP0.29
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.29
H-Bond Donors ≤ 53
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

3-Aminobenzoic Acid
CID 7419
3,5-Diaminobenzoic acid
CID 12062
4-Guanidinobenzoic Acid
CID 159772
3-Amino-4-methylbenzoic acid
CID 75568
3-(Dimethylamino)benzoic acid
CID 66837
3,4-Diaminobenzoic acid
CID 69263
3-Acetamidobenzoic acid
CID 48847
5-Aminoisophthalic acid
CID 66833
Benzoic acid, 3-amino-, methyl ester
CID 78274
3-Amino-2,4,6-triiodobenzoic acid
CID 18387
3-Aminobenzoic acid, monosodium salt
CID 23662344
3-(Methylamino)benzoic acid
CID 283841

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)benzoic acid?
The IUPAC name of 3-(diaminomethylideneamino)benzoic acid (CID 506071) is 3-(diaminomethylideneamino)benzoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)benzoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)benzoic acid is NC(N)=Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(diaminomethylideneamino)benzoic acid?
The InChIKey is STUCMBRFCQKITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11).
What are the key properties of 3-(diaminomethylideneamino)benzoic acid?
3-(diaminomethylideneamino)benzoic acid has a molecular weight of 179.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)benzoic acid is sourced from PubChem (CID 506071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).