2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid

C20H16N6O6 — CID 22100145

IUPAC2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNc4ccncc4)c3)cc21
InChIInChI=1S/C20H16N6O6/c27-18(28)11-25-15-8-16(17(26(31)32)7-14(15)23-19(29)20(25)30)24-6-3-12(10-24)9-22-13-1-4-21-5-2-13/h1-8,10H,9,11H2,(H,21,22)(H,23,29)(H,27,28)
InChIKeyMFUCZAIJNZOUEI-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.48
Rot. Bonds7

About 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid

2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22100145) has the molecular formula C20H16N6O6 and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
PubChem CID22100145
Molecular FormulaC20H16N6O6
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC Name2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNc4ccncc4)c3)cc21
InChIInChI=1S/C20H16N6O6/c27-18(28)11-25-15-8-16(17(26(31)32)7-14(15)23-19(29)20(25)30)24-6-3-12(10-24)9-22-13-1-4-21-5-2-13/h1-8,10H,9,11H2,(H,21,22)(H,23,29)(H,27,28)
InChIKeyMFUCZAIJNZOUEI-UHFFFAOYSA-N
XLogP1.48
TPSA165.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid (CID 22100145) is 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNc4ccncc4)c3)cc21.
What is the InChIKey of 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is MFUCZAIJNZOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O6/c27-18(28)11-25-15-8-16(17(26(31)32)7-14(15)23-19(29)20(25)30)24-6-3-12(10-24)9-22-13-1-4-21-5-2-13/h1-8,10H,9,11H2,(H,21,22)(H,23,29)(H,27,28).
What are the key properties of 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 436.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22100145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).