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

C17H15N5O6 — CID 174394769

IUPACmethyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
SMILESCOC(=O)N(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C17H15N5O6/c1-28-17(25)21(11-5-3-2-4-6-11)18-9-10-7-12(22(26)27)8-13-14(10)20-16(24)15(23)19-13/h2-8,18H,9H2,1H3,(H,19,23)(H,20,24)
InChIKeyUWWOHTNEMIEBON-UHFFFAOYSA-N
MW385.34 g/mol
LogP1.40
Rot. Bonds5

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

methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate (PubChem CID 174394769) has the molecular formula C17H15N5O6 and a molecular weight of 385.34 g/mol. Its IUPAC name is methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
PubChem CID174394769
Molecular FormulaC17H15N5O6
Molecular Weight385.34 g/mol
Exact Mass385.10
IUPAC Namemethyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
SMILESCOC(=O)N(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C17H15N5O6/c1-28-17(25)21(11-5-3-2-4-6-11)18-9-10-7-12(22(26)27)8-13-14(10)20-16(24)15(23)19-13/h2-8,18H,9H2,1H3,(H,19,23)(H,20,24)
InChIKeyUWWOHTNEMIEBON-UHFFFAOYSA-N
XLogP1.40
TPSA150.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate?
The IUPAC name of methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate (CID 174394769) is methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate is COC(=O)N(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)c1ccccc1.
What is the InChIKey of methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate?
The InChIKey is UWWOHTNEMIEBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6/c1-28-17(25)21(11-5-3-2-4-6-11)18-9-10-7-12(22(26)27)8-13-14(10)20-16(24)15(23)19-13/h2-8,18H,9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate?
methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate has a molecular weight of 385.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate is sourced from PubChem (CID 174394769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).