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

C22H18N6O7 — CID 22100157

IUPAC2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21
InChIInChI=1S/C22H18N6O7/c29-19(30)12-27-16-9-17(18(28(34)35)8-15(16)25-20(31)21(27)32)26-7-6-13(11-26)10-23-22(33)24-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,25,31)(H,29,30)(H2,23,24,33)
InChIKeyDBBCCRSHNIGAHB-UHFFFAOYSA-N
MW478.42 g/mol
LogP1.79
Rot. Bonds7

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

2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22100157) has the molecular formula C22H18N6O7 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
PubChem CID22100157
Molecular FormulaC22H18N6O7
Molecular Weight478.42 g/mol
Exact Mass478.12
IUPAC Name2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21
InChIInChI=1S/C22H18N6O7/c29-19(30)12-27-16-9-17(18(28(34)35)8-15(16)25-20(31)21(27)32)26-7-6-13(11-26)10-23-22(33)24-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,25,31)(H,29,30)(H2,23,24,33)
InChIKeyDBBCCRSHNIGAHB-UHFFFAOYSA-N
XLogP1.79
TPSA181.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid (CID 22100157) is 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)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(CNC(=O)Nc4ccccc4)c3)cc21.
What is the InChIKey of 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is DBBCCRSHNIGAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O7/c29-19(30)12-27-16-9-17(18(28(34)35)8-15(16)25-20(31)21(27)32)26-7-6-13(11-26)10-23-22(33)24-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,25,31)(H,29,30)(H2,23,24,33).
What are the key properties of 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid?
2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 478.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-nitro-2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22100157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).