(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate

C18H14N2O5 — CID 57156423

IUPAC(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N)c2c1C(=O)c1c(N)ccc(O)c1C2=O
InChIInChI=1S/C18H14N2O5/c1-7(2)18(24)25-11-6-4-9(20)13-15(11)17(23)12-8(19)3-5-10(21)14(12)16(13)22/h3-6,21H,1,19-20H2,2H3
InChIKeyCKNQFQXGIDLTJU-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.81
Rot. Bonds2

About (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate

(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate (PubChem CID 57156423) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate
PubChem CID57156423
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N)c2c1C(=O)c1c(N)ccc(O)c1C2=O
InChIInChI=1S/C18H14N2O5/c1-7(2)18(24)25-11-6-4-9(20)13-15(11)17(23)12-8(19)3-5-10(21)14(12)16(13)22/h3-6,21H,1,19-20H2,2H3
InChIKeyCKNQFQXGIDLTJU-UHFFFAOYSA-N
XLogP1.81
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4,5-bis(2-methylprop-2-enoylamino)-8-(2-methylprop-2-enoyloxy)-9,10-dioxoanthracen-1-yl] 2-methylprop-2-enoate
CID 20594830
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate
CID 21115492
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
(2-amino-5-methylphenyl) 2-methylprop-2-enoate
CID 174418945
1,8-diamino-2,5-dihydroxyanthracene-9,10-dione
CID 146311239
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
CID 58070739
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
(2,3,4,5,6-pentaaminophenyl) 2-methylprop-2-enoate
CID 168968326
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593

Frequently Asked Questions

What is the IUPAC name of (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate (CID 57156423) is (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N)c2c1C(=O)c1c(N)ccc(O)c1C2=O.
What is the InChIKey of (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate?
The InChIKey is CKNQFQXGIDLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-7(2)18(24)25-11-6-4-9(20)13-15(11)17(23)12-8(19)3-5-10(21)14(12)16(13)22/h3-6,21H,1,19-20H2,2H3.
What are the key properties of (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate?
(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate has a molecular weight of 338.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 57156423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).