2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid

C15H14N4O4 — CID 142130881

IUPAC2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid
SMILESNC(N)=Nc1ccc(OC(=O)c2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C15H14N4O4/c16-12-10(13(20)21)2-1-3-11(12)14(22)23-9-6-4-8(5-7-9)19-15(17)18/h1-7H,16H2,(H,20,21)(H4,17,18,19)
InChIKeySGRKSGWIFGHBSN-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.09
Rot. Bonds4

About 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid

2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid (PubChem CID 142130881) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid
PubChem CID142130881
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid
SMILESNC(N)=Nc1ccc(OC(=O)c2cccc(C(=O)O)c2N)cc1
InChIInChI=1S/C15H14N4O4/c16-12-10(13(20)21)2-1-3-11(12)14(22)23-9-6-4-8(5-7-9)19-15(17)18/h1-7H,16H2,(H,20,21)(H4,17,18,19)
InChIKeySGRKSGWIFGHBSN-UHFFFAOYSA-N
XLogP1.09
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Related Compounds

2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
3-acetyl-2-hydroxybenzoic acid;2-(4-ethoxyphenyl)guanidine
CID 70542197
3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
CID 70542552
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
CID 142578920
2-phenoxy-3-phenoxycarbonylbenzoic acid
CID 141175877
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid?
The IUPAC name of 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid (CID 142130881) is 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid?
The canonical SMILES for 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid is NC(N)=Nc1ccc(OC(=O)c2cccc(C(=O)O)c2N)cc1.
What is the InChIKey of 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid?
The InChIKey is SGRKSGWIFGHBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c16-12-10(13(20)21)2-1-3-11(12)14(22)23-9-6-4-8(5-7-9)19-15(17)18/h1-7H,16H2,(H,20,21)(H4,17,18,19).
What are the key properties of 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid?
2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 142130881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).