4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid

C9H12N2O7 — CID 175673177

IUPAC4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid
SMILESO=C(O)C(=O)O.[15NH2][15NH]Cc1ccc(O)c(O)c1O
InChIInChI=1S/C7H10N2O3.C2H2O4/c8-9-3-4-1-2-5(10)7(12)6(4)11;3-1(4)2(5)6/h1-2,9-12H,3,8H2;(H,3,4)(H,5,6)/i8+1,9+1;
InChIKeyUXROYWXIBUNFBK-KCJWSGGHSA-N
MW262.19 g/mol
LogP-1.08
Rot. Bonds2

About 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid

4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid (PubChem CID 175673177) has the molecular formula C9H12N2O7 and a molecular weight of 262.19 g/mol. Its IUPAC name is 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid.

Molecular Properties

Compound Name4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid
PubChem CID175673177
Molecular FormulaC9H12N2O7
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid
SMILESO=C(O)C(=O)O.[15NH2][15NH]Cc1ccc(O)c(O)c1O
InChIInChI=1S/C7H10N2O3.C2H2O4/c8-9-3-4-1-2-5(10)7(12)6(4)11;3-1(4)2(5)6/h1-2,9-12H,3,8H2;(H,3,4)(H,5,6)/i8+1,9+1;
InChIKeyUXROYWXIBUNFBK-KCJWSGGHSA-N
XLogP-1.08
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

4-(hydrazinylmethyl)benzene-1,2,3-triol;methanol
CID 90472349
N-[(2,3,4-trihydroxyphenyl)methyl]acetamide
CID 160759755
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
2-(2-amino-3,4-dihydroxyphenyl)acetic acid
CID 171338430
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
5-fluoro-2-(hydrazinylmethyl)phenol;hydrochloride
CID 154729993
2-amino-1-[5-(hydrazinylmethyl)-2,3,4-trihydroxyphenyl]-3-hydroxypropan-1-one
CID 23615580
N-methyl-4-[(2,3,4-trihydroxyphenyl)methylamino]benzamide
CID 107730574
2-(2-bromo-3,4-dihydroxyphenyl)acetic acid
CID 54776284
3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
CID 54121370
N-ethyl-N-methyl-2-[(2,3,4-trihydroxyphenyl)methylamino]propanamide
CID 107731050
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329

Frequently Asked Questions

What is the IUPAC name of 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid?
The IUPAC name of 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid (CID 175673177) is 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid.
What is the SMILES notation for 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid?
The canonical SMILES for 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid is O=C(O)C(=O)O.[15NH2][15NH]Cc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid?
The InChIKey is UXROYWXIBUNFBK-KCJWSGGHSA-N. The full InChI is InChI=1S/C7H10N2O3.C2H2O4/c8-9-3-4-1-2-5(10)7(12)6(4)11;3-1(4)2(5)6/h1-2,9-12H,3,8H2;(H,3,4)(H,5,6)/i8+1,9+1;.
What are the key properties of 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid?
4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid has a molecular weight of 262.19 g/mol, XLogP of -1.08, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(azanyl(15N)amino)methyl]benzene-1,2,3-triol;oxalic acid is sourced from PubChem (CID 175673177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).