4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C20H22N4O6 — CID 166729178

IUPAC4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCc1cc(O)c(C(=O)O)cc1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C8H9NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;9-3-4-1-7(11)5(8(12)13)2-6(4)10/h7H,1-6H2;1-2,10-11H,3,9H2,(H,12,13)
InChIKeyGOEVOTQVJCWIQW-UHFFFAOYSA-N
MW414.42 g/mol
LogP-0.56
Rot. Bonds5

About 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 166729178) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID166729178
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCc1cc(O)c(C(=O)O)cc1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C8H9NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;9-3-4-1-7(11)5(8(12)13)2-6(4)10/h7H,1-6H2;1-2,10-11H,3,9H2,(H,12,13)
InChIKeyGOEVOTQVJCWIQW-UHFFFAOYSA-N
XLogP-0.56
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 166729178) is 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCc1cc(O)c(C(=O)O)cc1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GOEVOTQVJCWIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C8H9NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;9-3-4-1-7(11)5(8(12)13)2-6(4)10/h7H,1-6H2;1-2,10-11H,3,9H2,(H,12,13).
What are the key properties of 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 414.42 g/mol, XLogP of -0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2,5-dihydroxybenzoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 166729178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).