ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate

C19H18N4O5 — CID 3092863

IUPACethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(-c2cc([N+](=O)[O-])ccc2NC)nc2ccccc21
InChIInChI=1S/C19H18N4O5/c1-3-28-17(24)11-22-16-7-5-4-6-15(16)21-18(19(22)25)13-10-12(23(26)27)8-9-14(13)20-2/h4-10,20H,3,11H2,1-2H3
InChIKeyYFCIWBTWKKIUPT-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.58
Rot. Bonds6

About ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate

ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate (PubChem CID 3092863) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate
PubChem CID3092863
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Nameethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(-c2cc([N+](=O)[O-])ccc2NC)nc2ccccc21
InChIInChI=1S/C19H18N4O5/c1-3-28-17(24)11-22-16-7-5-4-6-15(16)21-18(19(22)25)13-10-12(23(26)27)8-9-14(13)20-2/h4-10,20H,3,11H2,1-2H3
InChIKeyYFCIWBTWKKIUPT-UHFFFAOYSA-N
XLogP2.58
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate (CID 3092863) is ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate is CCOC(=O)Cn1c(=O)c(-c2cc([N+](=O)[O-])ccc2NC)nc2ccccc21.
What is the InChIKey of ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate?
The InChIKey is YFCIWBTWKKIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-3-28-17(24)11-22-16-7-5-4-6-15(16)21-18(19(22)25)13-10-12(23(26)27)8-9-14(13)20-2/h4-10,20H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate?
ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate has a molecular weight of 382.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(methylamino)-5-nitrophenyl]-2-oxoquinoxalin-1-yl]acetate is sourced from PubChem (CID 3092863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).