3,6-diamino-1-ethenylxanthen-9-one

C15H12N2O2 — CID 166473519

IUPAC3,6-diamino-1-ethenylxanthen-9-one
SMILESC=Cc1cc(N)cc2oc3cc(N)ccc3c(=O)c12
InChIInChI=1S/C15H12N2O2/c1-2-8-5-10(17)7-13-14(8)15(18)11-4-3-9(16)6-12(11)19-13/h2-7H,1,16-17H2
InChIKeyUJHAZIUMTJFDIT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.75
Rot. Bonds1

About 3,6-diamino-1-ethenylxanthen-9-one

3,6-diamino-1-ethenylxanthen-9-one (PubChem CID 166473519) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3,6-diamino-1-ethenylxanthen-9-one.

Molecular Properties

Compound Name3,6-diamino-1-ethenylxanthen-9-one
PubChem CID166473519
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3,6-diamino-1-ethenylxanthen-9-one
SMILESC=Cc1cc(N)cc2oc3cc(N)ccc3c(=O)c12
InChIInChI=1S/C15H12N2O2/c1-2-8-5-10(17)7-13-14(8)15(18)11-4-3-9(16)6-12(11)19-13/h2-7H,1,16-17H2
InChIKeyUJHAZIUMTJFDIT-UHFFFAOYSA-N
XLogP2.75
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,6-diaminoxanthen-9-one
CID 12508641
3,4-bis(ethenyl)aniline;ethane
CID 142131680
3-amino-5-fluoroxanthen-9-one
CID 71946928
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-5,19-diamine
CID 176729850
7-amino-4-methylchromen-2-one;formyl chloride
CID 175535632
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
CID 54209175
11-amino-5-imino-8,14-dioxapentacyclo[11.8.1.02,7.09,22.016,21]docosa-1,3,6,9(22),10,12,16,18,20-nonaen-15-one
CID 89150027
4-amino-8-methoxy-2,3-dihydro-1H-cyclopenta[a]xanthen-11-one
CID 102314275
tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate
CID 90149641
7,17-diamino-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15(20),16,18-octaene-3,10,14,21-tetrone
CID 73052317

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-1-ethenylxanthen-9-one?
The IUPAC name of 3,6-diamino-1-ethenylxanthen-9-one (CID 166473519) is 3,6-diamino-1-ethenylxanthen-9-one.
What is the SMILES notation for 3,6-diamino-1-ethenylxanthen-9-one?
The canonical SMILES for 3,6-diamino-1-ethenylxanthen-9-one is C=Cc1cc(N)cc2oc3cc(N)ccc3c(=O)c12.
What is the InChIKey of 3,6-diamino-1-ethenylxanthen-9-one?
The InChIKey is UJHAZIUMTJFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-2-8-5-10(17)7-13-14(8)15(18)11-4-3-9(16)6-12(11)19-13/h2-7H,1,16-17H2.
What are the key properties of 3,6-diamino-1-ethenylxanthen-9-one?
3,6-diamino-1-ethenylxanthen-9-one has a molecular weight of 252.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-1-ethenylxanthen-9-one is sourced from PubChem (CID 166473519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).