2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid

C14H16N2O4 — CID 102160672

IUPAC2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)Cc2cc3c(cc2C1)CC(N)(C(=O)O)C3
InChIInChI=1S/C14H16N2O4/c15-13(11(17)18)3-7-1-8-4-14(16,12(19)20)6-10(8)2-9(7)5-13/h1-2H,3-6,15-16H2,(H,17,18)(H,19,20)
InChIKeyHAAHNMIDFVBEMQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.55
Rot. Bonds2

About 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid

2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid (PubChem CID 102160672) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid
PubChem CID102160672
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)Cc2cc3c(cc2C1)CC(N)(C(=O)O)C3
InChIInChI=1S/C14H16N2O4/c15-13(11(17)18)3-7-1-8-4-14(16,12(19)20)6-10(8)2-9(7)5-13/h1-2H,3-6,15-16H2,(H,17,18)(H,19,20)
InChIKeyHAAHNMIDFVBEMQ-UHFFFAOYSA-N
XLogP-0.55
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid?
The IUPAC name of 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid (CID 102160672) is 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid.
What is the SMILES notation for 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid?
The canonical SMILES for 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid is NC1(C(=O)O)Cc2cc3c(cc2C1)CC(N)(C(=O)O)C3.
What is the InChIKey of 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid?
The InChIKey is HAAHNMIDFVBEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c15-13(11(17)18)3-7-1-8-4-14(16,12(19)20)6-10(8)2-9(7)5-13/h1-2H,3-6,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid?
2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid has a molecular weight of 276.29 g/mol, XLogP of -0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid is sourced from PubChem (CID 102160672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).