5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid

C16H14N2O5 — CID 110451899

IUPAC5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESNCc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H14N2O5/c17-8-9-3-1-2-4-13(9)14(19)18-12-6-10(15(20)21)5-11(7-12)16(22)23/h1-7H,8,17H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDCJTUQQGEQOGGO-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.79
Rot. Bonds5

About 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 110451899) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID110451899
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESNCc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H14N2O5/c17-8-9-3-1-2-4-13(9)14(19)18-12-6-10(15(20)21)5-11(7-12)16(22)23/h1-7H,8,17H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDCJTUQQGEQOGGO-UHFFFAOYSA-N
XLogP1.79
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(3,5-dichlorophenyl)benzamide
CID 82546015
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270
N-(4-acetylphenyl)-2-(aminomethyl)benzamide
CID 82546626
2-(aminomethyl)-N-(4-chlorophenyl)benzamide
CID 82546810
3-chloro-5-[(2-chlorobenzoyl)amino]benzoic acid
CID 81361883
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
2-(aminomethyl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 110451835
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
2-(hydroxymethyl)-N-phenylbenzamide
CID 14198283
2-(fluoromethyl)-N-phenylbenzamide
CID 141101349
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid (CID 110451899) is 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid is NCc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is DCJTUQQGEQOGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c17-8-9-3-1-2-4-13(9)14(19)18-12-6-10(15(20)21)5-11(7-12)16(22)23/h1-7H,8,17H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 314.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 110451899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).