2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate

C20H13N2O5- — CID 57375107

IUPAC2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
SMILESCCC(C(=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H14N2O5/c1-2-9(20(26)27)15-19(25)22-16-13(21-15)8-7-12-14(16)18(24)11-6-4-3-5-10(11)17(12)23/h3-9H,2H2,1H3,(H,22,25)(H,26,27)/p-1
InChIKeyDUWCCANJWCKLSW-UHFFFAOYSA-M
MW361.33 g/mol
LogP0.94
Rot. Bonds3

About 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate

2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate (PubChem CID 57375107) has the molecular formula C20H13N2O5- and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate.

Molecular Properties

Compound Name2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
PubChem CID57375107
Molecular FormulaC20H13N2O5-
Molecular Weight361.33 g/mol
Exact Mass361.08
IUPAC Name2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
SMILESCCC(C(=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H14N2O5/c1-2-9(20(26)27)15-19(25)22-16-13(21-15)8-7-12-14(16)18(24)11-6-4-3-5-10(11)17(12)23/h3-9H,2H2,1H3,(H,22,25)(H,26,27)/p-1
InChIKeyDUWCCANJWCKLSW-UHFFFAOYSA-M
XLogP0.94
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
The IUPAC name of 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate (CID 57375107) is 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate.
What is the SMILES notation for 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
The canonical SMILES for 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate is CCC(C(=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
The InChIKey is DUWCCANJWCKLSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2O5/c1-2-9(20(26)27)15-19(25)22-16-13(21-15)8-7-12-14(16)18(24)11-6-4-3-5-10(11)17(12)23/h3-9H,2H2,1H3,(H,22,25)(H,26,27)/p-1.
What are the key properties of 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate has a molecular weight of 361.33 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate is sourced from PubChem (CID 57375107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).