6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

C11H8Cl2N6O2 — CID 10806086

IUPAC6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCn1nnc(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C11H8Cl2N6O2/c1-19-17-7(16-18-19)2-4-8(13)5(12)3-6-9(4)15-11(21)10(20)14-6/h3H,2H2,1H3,(H,14,20)(H,15,21)
InChIKeyWTOYBPNNSPMHKZ-UHFFFAOYSA-N
MW327.13 g/mol
LogP0.64
Rot. Bonds2

About 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10806086) has the molecular formula C11H8Cl2N6O2 and a molecular weight of 327.13 g/mol. Its IUPAC name is 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10806086
Molecular FormulaC11H8Cl2N6O2
Molecular Weight327.13 g/mol
Exact Mass326.01
IUPAC Name6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCn1nnc(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C11H8Cl2N6O2/c1-19-17-7(16-18-19)2-4-8(13)5(12)3-6-9(4)15-11(21)10(20)14-6/h3H,2H2,1H3,(H,14,20)(H,15,21)
InChIKeyWTOYBPNNSPMHKZ-UHFFFAOYSA-N
XLogP0.64
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 10806086) is 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is Cn1nnc(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1.
What is the InChIKey of 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is WTOYBPNNSPMHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N6O2/c1-19-17-7(16-18-19)2-4-8(13)5(12)3-6-9(4)15-11(21)10(20)14-6/h3H,2H2,1H3,(H,14,20)(H,15,21).
What are the key properties of 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 327.13 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10806086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).