3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide

C19H18N4O8 — CID 18706742

IUPAC3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cc(OC)c1OC
InChIInChI=1S/C19H18N4O8/c1-29-13-5-9(6-14(30-2)16(13)31-3)17(24)20-8-10-4-11(23(27)28)7-12-15(10)22-19(26)18(25)21-12/h4-7H,8H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeyNUAVKAPDVFGXTQ-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.08
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide

3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide (PubChem CID 18706742) has the molecular formula C19H18N4O8 and a molecular weight of 430.37 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide
PubChem CID18706742
Molecular FormulaC19H18N4O8
Molecular Weight430.37 g/mol
Exact Mass430.11
IUPAC Name3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cc(OC)c1OC
InChIInChI=1S/C19H18N4O8/c1-29-13-5-9(6-14(30-2)16(13)31-3)17(24)20-8-10-4-11(23(27)28)7-12-15(10)22-19(26)18(25)21-12/h4-7H,8H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)
InChIKeyNUAVKAPDVFGXTQ-UHFFFAOYSA-N
XLogP1.08
TPSA165.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.08
H-Bond Donors ≤ 53
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 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide (CID 18706742) is 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide is COc1cc(C(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide?
The InChIKey is NUAVKAPDVFGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8/c1-29-13-5-9(6-14(30-2)16(13)31-3)17(24)20-8-10-4-11(23(27)28)7-12-15(10)22-19(26)18(25)21-12/h4-7H,8H2,1-3H3,(H,20,24)(H,21,25)(H,22,26).
What are the key properties of 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide?
3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide has a molecular weight of 430.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]benzamide is sourced from PubChem (CID 18706742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).