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

C11H6Cl2N6O4 — CID 135853179

IUPAC2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H6Cl2N6O4/c12-3-1-4-8(15-11(23)10(22)14-4)6(7(3)13)9-16-17-18-19(9)2-5(20)21/h1H,2H2,(H,14,22)(H,15,23)(H,20,21)
InChIKeyINVZEQDKKDHMGO-UHFFFAOYSA-N
MW357.11 g/mol
LogP0.26
Rot. Bonds3

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

2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid (PubChem CID 135853179) has the molecular formula C11H6Cl2N6O4 and a molecular weight of 357.11 g/mol. Its IUPAC name is 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid
PubChem CID135853179
Molecular FormulaC11H6Cl2N6O4
Molecular Weight357.11 g/mol
Exact Mass355.98
IUPAC Name2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H6Cl2N6O4/c12-3-1-4-8(15-11(23)10(22)14-4)6(7(3)13)9-16-17-18-19(9)2-5(20)21/h1H,2H2,(H,14,22)(H,15,23)(H,20,21)
InChIKeyINVZEQDKKDHMGO-UHFFFAOYSA-N
XLogP0.26
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10582561
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
Methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate
CID 135853182
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 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid (CID 135853179) is 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid?
The InChIKey is INVZEQDKKDHMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N6O4/c12-3-1-4-8(15-11(23)10(22)14-4)6(7(3)13)9-16-17-18-19(9)2-5(20)21/h1H,2H2,(H,14,22)(H,15,23)(H,20,21).
What are the key properties of 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid?
2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid has a molecular weight of 357.11 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 135853179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).