oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

C15H15N3O4 — CID 46181479

IUPACoxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESO=C(O)C(=O)O.c1cnc2cc3c(cc2n1)[C@H]1CNC[C@H]3C1
InChIInChI=1S/C13H13N3.C2H2O4/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;3-1(4)2(5)6/h1-2,4-5,8-9,14H,3,6-7H2;(H,3,4)(H,5,6)/t8-,9-;/m1./s1
InChIKeyKVMSYFKKTPXOQW-VTLYIQCISA-N
MW301.30 g/mol
LogP0.96
Rot. Bonds

About oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (PubChem CID 46181479) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Nameoxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
PubChem CID46181479
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameoxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESO=C(O)C(=O)O.c1cnc2cc3c(cc2n1)[C@H]1CNC[C@H]3C1
InChIInChI=1S/C13H13N3.C2H2O4/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;3-1(4)2(5)6/h1-2,4-5,8-9,14H,3,6-7H2;(H,3,4)(H,5,6)/t8-,9-;/m1./s1
InChIKeyKVMSYFKKTPXOQW-VTLYIQCISA-N
XLogP0.96
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 11608185
2,3-dihydroxybutanedioic acid;(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 53486179
5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene;hydrobromide
CID 75164726
(1S,12R)-6,7-dideuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 164669962
5-oxido-8,14-diaza-5-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 154703516
6,7-dimethyl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 10198642
6-pyridin-3-yl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 138699114
1-(5,14-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),5,7,10-pentaen-10-yl)-2,2,2-trifluoroethanone
CID 90707485
(12R)-14-methyl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 58942373
6-(azetidin-3-yl)quinoxaline;hydrochloride
CID 154791366
N-[5-(methylideneamino)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-4-yl]methanimine
CID 91604553
(1R,12S)-14-acetyl-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-13-one
CID 139594466

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The IUPAC name of oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene (CID 46181479) is oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The canonical SMILES for oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is O=C(O)C(=O)O.c1cnc2cc3c(cc2n1)[C@H]1CNC[C@H]3C1.
What is the InChIKey of oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
The InChIKey is KVMSYFKKTPXOQW-VTLYIQCISA-N. The full InChI is InChI=1S/C13H13N3.C2H2O4/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;3-1(4)2(5)6/h1-2,4-5,8-9,14H,3,6-7H2;(H,3,4)(H,5,6)/t8-,9-;/m1./s1.
What are the key properties of oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene?
oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene has a molecular weight of 301.30 g/mol, XLogP of 0.96, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(1S,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 46181479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).