4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid

C15H11N3O3 — CID 88571394

IUPAC4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid
SMILESNc1cc(-c2ccc(C(=O)O)c(N=O)c2)n2ccccc12
InChIInChI=1S/C15H11N3O3/c16-11-8-14(18-6-2-1-3-13(11)18)9-4-5-10(15(19)20)12(7-9)17-21/h1-8H,16H2,(H,19,20)
InChIKeyNAHXXIDJHLLDLO-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.28
Rot. Bonds3

About 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid

4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid (PubChem CID 88571394) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid.

Molecular Properties

Compound Name4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid
PubChem CID88571394
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid
SMILESNc1cc(-c2ccc(C(=O)O)c(N=O)c2)n2ccccc12
InChIInChI=1S/C15H11N3O3/c16-11-8-14(18-6-2-1-3-13(11)18)9-4-5-10(15(19)20)12(7-9)17-21/h1-8H,16H2,(H,19,20)
InChIKeyNAHXXIDJHLLDLO-UHFFFAOYSA-N
XLogP3.28
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid?
The IUPAC name of 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid (CID 88571394) is 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid.
What is the SMILES notation for 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid?
The canonical SMILES for 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid is Nc1cc(-c2ccc(C(=O)O)c(N=O)c2)n2ccccc12.
What is the InChIKey of 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid?
The InChIKey is NAHXXIDJHLLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-11-8-14(18-6-2-1-3-13(11)18)9-4-5-10(15(19)20)12(7-9)17-21/h1-8H,16H2,(H,19,20).
What are the key properties of 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid?
4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoindolizin-3-yl)-2-nitrosobenzoic acid is sourced from PubChem (CID 88571394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).