4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid

C16H18N2O4 — CID 16778085

IUPAC4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid
SMILESO=C1CC2(CCCCC2)C(=O)N(c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C16H18N2O4/c19-13-10-16(8-2-1-3-9-16)15(22)18(17-13)12-6-4-11(5-7-12)14(20)21/h4-7H,1-3,8-10H2,(H,17,19)(H,20,21)
InChIKeyXAVBMKZYDJXCGT-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.10
Rot. Bonds2

About 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid

4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid (PubChem CID 16778085) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid
PubChem CID16778085
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid
SMILESO=C1CC2(CCCCC2)C(=O)N(c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C16H18N2O4/c19-13-10-16(8-2-1-3-9-16)15(22)18(17-13)12-6-4-11(5-7-12)14(20)21/h4-7H,1-3,8-10H2,(H,17,19)(H,20,21)
InChIKeyXAVBMKZYDJXCGT-UHFFFAOYSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid?
The IUPAC name of 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid (CID 16778085) is 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid is O=C1CC2(CCCCC2)C(=O)N(c2ccc(C(=O)O)cc2)N1.
What is the InChIKey of 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid?
The InChIKey is XAVBMKZYDJXCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-13-10-16(8-2-1-3-9-16)15(22)18(17-13)12-6-4-11(5-7-12)14(20)21/h4-7H,1-3,8-10H2,(H,17,19)(H,20,21).
What are the key properties of 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid?
4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxo-2,3-diazaspiro[5.5]undecan-2-yl)benzoic acid is sourced from PubChem (CID 16778085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).