4-(diaminomethylideneamino)benzoic acid;hydrochloride

C8H10ClN3O2 — CID 3084875

IUPAC4-(diaminomethylideneamino)benzoic acid;hydrochloride
SMILESCl.NC(N)=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
InChIKeyYETFLAUJROGBMC-UHFFFAOYSA-N
MW215.64 g/mol
LogP0.71
Rot. Bonds2

About 4-(diaminomethylideneamino)benzoic acid;hydrochloride

4-(diaminomethylideneamino)benzoic acid;hydrochloride (PubChem CID 3084875) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(diaminomethylideneamino)benzoic acid;hydrochloride
PubChem CID3084875
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Name4-(diaminomethylideneamino)benzoic acid;hydrochloride
SMILESCl.NC(N)=Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
InChIKeyYETFLAUJROGBMC-UHFFFAOYSA-N
XLogP0.71
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)benzoic acid;hydrochloride?
The IUPAC name of 4-(diaminomethylideneamino)benzoic acid;hydrochloride (CID 3084875) is 4-(diaminomethylideneamino)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(diaminomethylideneamino)benzoic acid;hydrochloride?
The canonical SMILES for 4-(diaminomethylideneamino)benzoic acid;hydrochloride is Cl.NC(N)=Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)benzoic acid;hydrochloride?
The InChIKey is YETFLAUJROGBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H.
What are the key properties of 4-(diaminomethylideneamino)benzoic acid;hydrochloride?
4-(diaminomethylideneamino)benzoic acid;hydrochloride has a molecular weight of 215.64 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)benzoic acid;hydrochloride is sourced from PubChem (CID 3084875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).