diamino 2-xanthen-9-ylidenepropanedioate

C16H12N2O5 — CID 163748616

IUPACdiamino 2-xanthen-9-ylidenepropanedioate
SMILESNOC(=O)C(C(=O)ON)=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H12N2O5/c17-22-15(19)14(16(20)23-18)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8H,17-18H2
InChIKeyLOBIYRQHRSNKOU-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.43
Rot. Bonds2

About diamino 2-xanthen-9-ylidenepropanedioate

diamino 2-xanthen-9-ylidenepropanedioate (PubChem CID 163748616) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is diamino 2-xanthen-9-ylidenepropanedioate.

Molecular Properties

Compound Namediamino 2-xanthen-9-ylidenepropanedioate
PubChem CID163748616
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Namediamino 2-xanthen-9-ylidenepropanedioate
SMILESNOC(=O)C(C(=O)ON)=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H12N2O5/c17-22-15(19)14(16(20)23-18)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8H,17-18H2
InChIKeyLOBIYRQHRSNKOU-UHFFFAOYSA-N
XLogP1.43
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene-3,6-dicarboxamide
CID 19349318
9-[2,3-di(xanthen-9-ylidene)cyclopropylidene]xanthene
CID 102008343
9-penta-1,4-diyn-3-ylidenexanthene
CID 11622860
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
2-benzofuran-1,3-dione;urea
CID 87353578
dibutyl 2-fluoren-9-ylidenepropanedioate
CID 140879625
9-[bis(4-methylphenyl)methylidene]xanthene
CID 15914606
3-sulfonyl-1-benzofuran-2-one
CID 88522853
13-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7,9,11,14,16-heptaen-4-one
CID 45069326
ethyl 17-hydroxy-13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaene-4-carboxylate
CID 68892516

Frequently Asked Questions

What is the IUPAC name of diamino 2-xanthen-9-ylidenepropanedioate?
The IUPAC name of diamino 2-xanthen-9-ylidenepropanedioate (CID 163748616) is diamino 2-xanthen-9-ylidenepropanedioate.
What is the SMILES notation for diamino 2-xanthen-9-ylidenepropanedioate?
The canonical SMILES for diamino 2-xanthen-9-ylidenepropanedioate is NOC(=O)C(C(=O)ON)=C1c2ccccc2Oc2ccccc21.
What is the InChIKey of diamino 2-xanthen-9-ylidenepropanedioate?
The InChIKey is LOBIYRQHRSNKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c17-22-15(19)14(16(20)23-18)13-9-5-1-3-7-11(9)21-12-8-4-2-6-10(12)13/h1-8H,17-18H2.
What are the key properties of diamino 2-xanthen-9-ylidenepropanedioate?
diamino 2-xanthen-9-ylidenepropanedioate has a molecular weight of 312.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 2-xanthen-9-ylidenepropanedioate is sourced from PubChem (CID 163748616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).