methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate

C12H8Cl2N6O4 — CID 135853182

IUPACmethyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H8Cl2N6O4/c1-24-6(21)3-20-10(17-18-19-20)7-8(14)4(13)2-5-9(7)16-12(23)11(22)15-5/h2H,3H2,1H3,(H,15,22)(H,16,23)
InChIKeyNSLZRXJBVCDRAW-UHFFFAOYSA-N
MW371.14 g/mol
LogP0.35
Rot. Bonds3

About methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate

methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate (PubChem CID 135853182) has the molecular formula C12H8Cl2N6O4 and a molecular weight of 371.14 g/mol. Its IUPAC name is methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate
PubChem CID135853182
Molecular FormulaC12H8Cl2N6O4
Molecular Weight371.14 g/mol
Exact Mass370.00
IUPAC Namemethyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H8Cl2N6O4/c1-24-6(21)3-20-10(17-18-19-20)7-8(14)4(13)2-5-9(7)16-12(23)11(22)15-5/h2H,3H2,1H3,(H,15,22)(H,16,23)
InChIKeyNSLZRXJBVCDRAW-UHFFFAOYSA-N
XLogP0.35
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate with MolForge

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Related Compounds

6,7-Dichloro-5-[1-(1,2,4-triazol-4-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 9905933
1,4-Dihydro-6,7dichloro-5-(1,2,4-triazol-1-ylmethyl)-quinoxalin-2,3-dione
CID 10710202
6,7-Dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10496324
6,7-Dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10617091
6,7-Dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10806016
6,7-Dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10806086
2-[5-(6,7-Dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid
CID 135853179
2-[5-(7-Chloro-6-methyl-2,3-dimethylidene-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid
CID 141879764
2-[5-(6,7-Dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid;methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate
CID 161889276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate (CID 135853182) is methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate?
The InChIKey is NSLZRXJBVCDRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N6O4/c1-24-6(21)3-20-10(17-18-19-20)7-8(14)4(13)2-5-9(7)16-12(23)11(22)15-5/h2H,3H2,1H3,(H,15,22)(H,16,23).
What are the key properties of methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate?
methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate has a molecular weight of 371.14 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate is sourced from PubChem (CID 135853182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).