4-(diaminomethylideneamino)benzoic acid;hydron;chloride

C8H10ClN3O2 — CID 46863877

IUPAC4-(diaminomethylideneamino)benzoic acid;hydron;chloride
SMILESNC(N)=Nc1ccc(C(=O)O)cc1.[Cl-].[H+]
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
LogP-2.59
Rot. Bonds2

About 4-(diaminomethylideneamino)benzoic acid;hydron;chloride

4-(diaminomethylideneamino)benzoic acid;hydron;chloride (PubChem CID 46863877) has the molecular formula C8H10ClN3O2 and a molecular weight of 215.64 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)benzoic acid;hydron;chloride.

Molecular Properties

Compound Name4-(diaminomethylideneamino)benzoic acid;hydron;chloride
PubChem CID46863877
Molecular FormulaC8H10ClN3O2
Molecular Weight215.64 g/mol
Exact Mass215.05
IUPAC Name4-(diaminomethylideneamino)benzoic acid;hydron;chloride
SMILESNC(N)=Nc1ccc(C(=O)O)cc1.[Cl-].[H+]
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
XLogP-2.59
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 ≤ 5-2.59
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

4-(diaminomethylideneamino)benzamide
CID 12818149
2-[4-[4-(diaminomethylideneamino)benzoyl]phenyl]guanidine;dihydrochloride
CID 90664982
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843
terephthalic acid
CID 160582437
4-[[amino-(4-methoxyphenyl)methylidene]amino]benzoic acid
CID 142079900
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
2-[4-(aminomethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 22010103
4-phenyldiazenylbenzoic acid
CID 15276
N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)benzoic acid;hydron;chloride?
The IUPAC name of 4-(diaminomethylideneamino)benzoic acid;hydron;chloride (CID 46863877) is 4-(diaminomethylideneamino)benzoic acid;hydron;chloride.
What is the SMILES notation for 4-(diaminomethylideneamino)benzoic acid;hydron;chloride?
The canonical SMILES for 4-(diaminomethylideneamino)benzoic acid;hydron;chloride is NC(N)=Nc1ccc(C(=O)O)cc1.[Cl-].[H+].
What is the InChIKey of 4-(diaminomethylideneamino)benzoic acid;hydron;chloride?
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;hydron;chloride?
4-(diaminomethylideneamino)benzoic acid;hydron;chloride has a molecular weight of 215.64 g/mol, XLogP of -2.59, 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;hydron;chloride is sourced from PubChem (CID 46863877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).